N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-4-methylbenzamide

• ChemBase编号: 861583
• 分子式: C29H28N2O2S
• 平均质量: 468.60982
• 单一同位素质量: 468.18714915
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(OC)ccc1)C1CC1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)c1ccc(cc1)C)C1CC1
• InChI: InChI=1S/C29H28N2O2S/c1-19-7-9-20(10-8-19)29(32)31(24-12-13-24)18-23-15-21-11-14-26(34-3)17-27(21)30-28(23)22-5-4-6-25(16-22)33-2/h4-11,14-17,24H,12-13,18H2,1-3H3
• InChIKey: JHQOBKIJLQFJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-4-methylbenzamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-4-methylbenzamide
• 别名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.6343856
• LogD (pH = 7.4): 6.6359534
• Log P: 6.6359735
• 摩尔折射率: 139.7024 cm^3
• 极化性: 56.227146 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.91
• LOG S: -5.99
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5