N-cyclopropyl-2-ethyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}butanamide

• ChemBase编号: 756422
• 分子式: C27H32N2O2S
• 平均质量: 448.62018
• 单一同位素质量: 448.21844927
• SMILES: N(C(=O)C(CC)CC)(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(OC)ccc1)C1CC1
• Canonical SMILES: CCC(C(=O)N(C1CC1)Cc1cc2ccc(cc2nc1c1cccc(c1)OC)SC)CC
• InChI: InChI=1S/C27H32N2O2S/c1-5-18(6-2)27(30)29(22-11-12-22)17-21-14-19-10-13-24(32-4)16-25(19)28-26(21)20-8-7-9-23(15-20)31-3/h7-10,13-16,18,22H,5-6,11-12,17H2,1-4H3
• InChIKey: RMOUKNBYRZLZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-ethyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}butanamide
• IUPAC传统名: N-cyclopropyl-2-ethyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}butanamide
• 别名: N-cyclopropyl-2-ethyl-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.3994484
• LogD (pH = 7.4): 6.401017
• Log P: 6.401037
• 摩尔折射率: 132.3941 cm^3
• 极化性: 54.285053 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.47
• LOG S: -5.29
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5