3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-methyl-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 787605
• 分子式: C27H26N2O4
• 平均质量: 442.50634
• 单一同位素质量: 442.18925732
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CNCc1cc2c(OCO2)cc1)CCOc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)n(CCOc1ccccc1)c(=O)c(c2)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H26N2O4/c1-19-7-9-21-15-22(17-28-16-20-8-10-25-26(14-20)33-18-32-25)27(30)29(24(21)13-19)11-12-31-23-5-3-2-4-6-23/h2-10,13-15,28H,11-12,16-18H2,1H3
• InChIKey: WFVAUIZHIKERKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-methyl-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-methyl-1-(2-phenoxyethyl)quinolin-2-one
• 别名: 3-{[(1,3-benzodioxol-5-ylmethyl)amino]methyl}-7-methyl-1-(2-phenoxyethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8571652
• LogD (pH = 7.4): 3.5896642
• Log P: 4.4068637
• 摩尔折射率: 126.9319 cm^3
• 极化性: 49.135136 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.67
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8