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

• ChemBase编号: 619519
• 分子式: C26H27ClN4O3S
• 平均质量: 511.03558
• 单一同位素质量: 510.14923942
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CNCCn1nc(cc1C)C)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CSc1ccc2c(c1)n(Cc1cc3OCOc3cc1Cl)c(=O)c(c2)CNCCn1nc(cc1C)C
• InChI: InChI=1S/C26H27ClN4O3S/c1-16-8-17(2)31(29-16)7-6-28-13-19-9-18-4-5-21(35-3)11-23(18)30(26(19)32)14-20-10-24-25(12-22(20)27)34-15-33-24/h4-5,8-12,28H,6-7,13-15H2,1-3H3
• InChIKey: UYZPCKFISXOQHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3522025
• LogD (pH = 7.4): 3.066471
• Log P: 4.042167
• 摩尔折射率: 151.6358 cm^3
• 极化性: 53.70406 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.19
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 7