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

• ChemBase编号: 610124
• 分子式: C31H34N2O4S
• 平均质量: 530.67766
• 单一同位素质量: 530.22392858
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)SC)c2cc(ccc2)C)CCCOC)c(c(OC)ccc1)OC
• Canonical SMILES: COCCCN(C(=O)c1cccc(c1OC)OC)Cc1cc2ccc(cc2nc1c1cccc(c1)C)SC
• InChI: InChI=1S/C31H34N2O4S/c1-21-9-6-10-23(17-21)29-24(18-22-13-14-25(38-5)19-27(22)32-29)20-33(15-8-16-35-2)31(34)26-11-7-12-28(36-3)30(26)37-4/h6-7,9-14,17-19H,8,15-16,20H2,1-5H3
• InChIKey: HWBYRKSMEBXZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: 2,3-dimethoxy-N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}benzamide
• 别名: 2,3-dimethoxy-N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-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): 6.023763
• LogD (pH = 7.4): 6.025697
• Log P: 6.025722
• 摩尔折射率: 154.8633 cm^3
• 极化性: 61.951103 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.87
• LOG S: -5.36
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7