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

• ChemBase编号: 415924
• 分子式: C21H18ClN3OS
• 平均质量: 395.90512
• 单一同位素质量: 395.08591089
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNCc1cscc1)Cc1ncccc1
• Canonical SMILES: Clc1ccc2c(c1)n(Cc1ccccn1)c(=O)c(c2)CNCc1cscc1
• InChI: InChI=1S/C21H18ClN3OS/c22-18-5-4-16-9-17(12-23-11-15-6-8-27-14-15)21(26)25(20(16)10-18)13-19-3-1-2-7-24-19/h1-10,14,23H,11-13H2
• InChIKey: VQJADZABYTVEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-1-(pyridin-2-ylmethyl)-3-{[(thiophen-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-1-(pyridin-2-ylmethyl)-3-{[(thiophen-3-ylmethyl)amino]methyl}quinolin-2-one
• 别名: 7-chloro-1-(2-pyridinylmethyl)-3-{[(3-thienylmethyl)amino]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0646645
• LogD (pH = 7.4): 2.8156402
• Log P: 3.5989187
• 摩尔折射率: 109.4157 cm^3
• 极化性: 41.997612 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.2
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6