1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-7-(methylsulfanyl)-3-{[(pyridin-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 539241
• 分子式: C25H22ClN3O3S
• 平均质量: 479.97848
• 单一同位素质量: 479.10704026
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CNCc1ncccc1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CSc1ccc2c(c1)n(Cc1cc3OCOc3cc1Cl)c(=O)c(c2)CNCc1ccccn1
• InChI: InChI=1S/C25H22ClN3O3S/c1-33-20-6-5-16-8-17(12-27-13-19-4-2-3-7-28-19)25(30)29(22(16)10-20)14-18-9-23-24(11-21(18)26)32-15-31-23/h2-11,27H,12-15H2,1H3
• InChIKey: SRSOLRGBLYCBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-7-(methylsulfanyl)-3-{[(pyridin-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-7-(methylsulfanyl)-3-{[(pyridin-2-ylmethyl)amino]methyl}quinolin-2-one
• 别名: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-(methylthio)-3-{[(2-pyridinylmethyl)amino]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3705406
• LogD (pH = 7.4): 3.8562171
• Log P: 4.069927
• 摩尔折射率: 130.8357 cm^3
• 极化性: 50.700787 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.94
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6