1-(2-methylpropyl)-7-(methylsulfanyl)-3-({[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 842777
• 分子式: C24H27N5OS
• 平均质量: 433.56908
• 单一同位素质量: 433.19363151
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CNCc1nn(nc1)c1ccccc1)CC(C)C
• Canonical SMILES: CSc1ccc2c(c1)n(CC(C)C)c(=O)c(c2)CNCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C24H27N5OS/c1-17(2)16-28-23-12-22(31-3)10-9-18(23)11-19(24(28)30)13-25-14-20-15-26-29(27-20)21-7-5-4-6-8-21/h4-12,15,17,25H,13-14,16H2,1-3H3
• InChIKey: UWSUPTZCEVMMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-7-(methylsulfanyl)-3-({[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-methylpropyl)-7-(methylsulfanyl)-3-({[(2-phenyl-1,2,3-triazol-4-yl)methyl]amino}methyl)quinolin-2-one
• 别名: 1-isobutyl-7-(methylthio)-3-({[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]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): 2.726896
• LogD (pH = 7.4): 3.8737931
• Log P: 3.953
• 摩尔折射率: 139.1621 cm^3
• 极化性: 49.403038 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.15
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6