7-chloro-3-{[(2,2-diphenylethyl)amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 725440
• 分子式: C25H23ClN2O
• 平均质量: 402.91592
• 单一同位素质量: 402.14989105
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNCC(c1ccccc1)c1ccccc1)C
• Canonical SMILES: Clc1ccc2c(c1)n(C)c(=O)c(c2)CNCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H23ClN2O/c1-28-24-15-22(26)13-12-20(24)14-21(25(28)29)16-27-17-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,23,27H,16-17H2,1H3
• InChIKey: KOKIKBGTXYXLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-{[(2,2-diphenylethyl)amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-{[(2,2-diphenylethyl)amino]methyl}-1-methylquinolin-2-one
• 别名: 7-chloro-3-{[(2,2-diphenylethyl)amino]methyl}-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8925858
• LogD (pH = 7.4): 3.17727
• Log P: 5.017642
• 摩尔折射率: 119.698 cm^3
• 极化性: 46.04037 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.99
• LOG S: -6.01
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 6