N-cyclopropyl-3,5-dimethoxy-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 853707
• 分子式: C30H30N2O4S
• 平均质量: 514.6352
• 单一同位素质量: 514.19262845
• SMILES: N(C(=O)c1cc(cc(c1)OC)OC)(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(OC)ccc1)C1CC1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)c1cc(OC)cc(c1)OC)C1CC1
• InChI: InChI=1S/C30H30N2O4S/c1-34-24-7-5-6-20(13-24)29-22(12-19-8-11-27(37-4)17-28(19)31-29)18-32(23-9-10-23)30(33)21-14-25(35-2)16-26(15-21)36-3/h5-8,11-17,23H,9-10,18H2,1-4H3
• InChIKey: IGQGEJZXPRXNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3,5-dimethoxy-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-3,5-dimethoxy-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}benzamide
• 别名: N-cyclopropyl-3,5-dimethoxy-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.8056216
• LogD (pH = 7.4): 5.8071895
• Log P: 5.8072095
• 摩尔折射率: 147.5876 cm^3
• 极化性: 59.427895 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 5.65
• LOG S: -5.67
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5