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87563-89-1

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Basic Information
CAS No.: 87563-89-1
Name: 7-[4-(Diethylamino)-2-ethoxyphenyl]-7-(2-methyl-1-octyl-1H-indol-3-yl)furo[3,4-b]pyridin-5(7H)-one
Molecular Structure:
Molecular Structure of 87563-89-1 (7-[4-(Diethylamino)-2-ethoxyphenyl]-7-(2-methyl-1-octyl-1H-indol-3-yl)furo[3,4-b]pyridin-5(7H)-one)
Formula: C36H45N3O3
Molecular Weight: 567.76
Synonyms: Furo[3,4-b]pyridin-5(7H)-one,7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-methyl-1-octyl-1H-indol-3-yl);7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-methyl-1-octyl-1h-indol-3-yl)furo[3,4-b]pyridin-5(7h)-one;
Density: 1.122 g/cm3
Boiling Point: 718.13 °C at 760 mmHg
Flash Point: 388.111 °C
PSA: 56.59000
LogP: 8.41240
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Specification

The 7-[4-(Diethylamino)-2-ethoxyphenyl]-7-(2-methyl-1-octyl-1H-indol-3-yl)furo[3,4-b]pyridin-5(7H)-one, its cas register number is 87563-89-1. It also can be called as Furo[3,4-b]pyridin-5(7H)-one,7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-methyl-1-octyl-1H-indol-3-yl)- and the Systematic name about this chemical is 7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-methyl-1-octyl-1H-indol-3-yl)furo[3,4-b]pyridin-5(7H)-one.

Physical properties about 7-[4-(Diethylamino)-2-ethoxyphenyl]-7-(2-methyl-1-octyl-1H-indol-3-yl)furo[3,4-b]pyridin-5(7H)-one are: (1)ACD/LogP: 8.96; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 9; (4)ACD/LogD (pH 7.4): 9; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1127345; (8)ACD/KOC (pH 7.4): 1630040; (9)#H bond acceptors: 6; (10)#Freely Rotating Bonds: 14; (11)Polar Surface Area: 56.59Å2; (12)Index of Refraction: 1.586; (13)Molar Refractivity: 169.923 cm3; (14)Molar Volume: 506.127 cm3; (15)Polarizability: 67.363x10-24cm3; (16)Surface Tension: 40.863 dyne/cm; (17)Enthalpy of Vaporization: 104.935 kJ/mol

You can still convert the following datas into molecular structure:
(1)SMILES: CCN(CC)c1ccc(c(OCC)c1)C3(OC(=O)c2cccnc23)c5c4ccccc4n(CCCCCCCC)c5C
(2)InChI: InChI=1/C36H45N3O3/c1-6-10-11-12-13-16-24-39-26(5)33(28-18-14-15-20-31(28)39)36(34-29(35(40)42-36)19-17-23-37-34)30-22-21-27(38(7-2)8-3)25-32(30)41-9-4/h14-15,17-23,25H,6-13,16,24H2,1-5H3
(3)InChIKey: NLCOOYIZLNQIQU-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C36H45N3O3/c1-6-10-11-12-13-16-24-39-26(5)33(28-18-14-15-20-31(28)39)36(34-29(35(40)42-36)19-17-23-37-34)30-22-21-27(38(7-2)8-3)25-32(30)41-9-4/h14-15,17-23,25H,6-13,16,24H2,1-5H3
(5)Std. InChIKey: NLCOOYIZLNQIQU-UHFFFAOYSA-N