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

• ChemBase编号: 483601
• 分子式: C24H22ClN3O2
• 平均质量: 419.90338
• 单一同位素质量: 419.14005464
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNCc1cnccc1)CCOc1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)n(CCOc1ccccc1)c(=O)c(c2)CNCc1cccnc1
• InChI: InChI=1S/C24H22ClN3O2/c25-21-9-8-19-13-20(17-27-16-18-5-4-10-26-15-18)24(29)28(23(19)14-21)11-12-30-22-6-2-1-3-7-22/h1-10,13-15,27H,11-12,16-17H2
• InChIKey: CHOQLMCCWWPVJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2499996
• LogD (pH = 7.4): 2.9825401
• Log P: 3.6565814
• 摩尔折射率: 118.7717 cm^3
• 极化性: 45.86928 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.71
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8