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

• ChemBase编号: 778538
• 分子式: C30H30N2O4S
• 平均质量: 514.6352
• 单一同位素质量: 514.19262845
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(OC)ccc1)C1CC1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)c1cccc(c1OC)OC)C1CC1
• InChI: InChI=1S/C30H30N2O4S/c1-34-23-8-5-7-20(16-23)28-21(15-19-11-14-24(37-4)17-26(19)31-28)18-32(22-12-13-22)30(33)25-9-6-10-27(35-2)29(25)36-3/h5-11,14-17,22H,12-13,18H2,1-4H3
• InChIKey: BYGPDLWTWADIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,3-dimethoxy-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-2,3-dimethoxy-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}benzamide
• 别名: N-cyclopropyl-2,3-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: 59.43159 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: 5.3
• LOG S: -5.96
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5