1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 418309
• 分子式: C23H21ClN4O4S
• 平均质量: 484.95524
• 单一同位素质量: 484.09720385
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CNCc1nonc1C)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CSc1ccc2c(c1)n(Cc1cc3OCOc3cc1Cl)c(=O)c(c2)CNCc1nonc1C
• InChI: InChI=1S/C23H21ClN4O4S/c1-13-19(27-32-26-13)10-25-9-15-5-14-3-4-17(33-2)7-20(14)28(23(15)29)11-16-6-21-22(8-18(16)24)31-12-30-21/h3-8,25H,9-12H2,1-2H3
• InChIKey: HCZWPMWDBMVAGG-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-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-7-(methylsulfanyl)quinolin-2-one
• 别名: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-7-(methylthio)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9008548
• LogD (pH = 7.4): 2.9473221
• Log P: 3.0078151
• 摩尔折射率: 127.9547 cm^3
• 极化性: 48.53282 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.02
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6