N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 745195
• 分子式: C31H31N3O3S
• 平均质量: 525.66114
• 单一同位素质量: 525.20861287
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)SC)c2cc(OC)ccc2)C2CC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc2CCCCc2[nH]c1=O)C1CC1)c1cccc(c1)OC
• InChI: InChI=1S/C31H31N3O3S/c1-37-24-8-5-7-21(15-24)29-22(14-20-10-13-25(38-2)17-28(20)32-29)18-34(23-11-12-23)31(36)26-16-19-6-3-4-9-27(19)33-30(26)35/h5,7-8,10,13-17,23H,3-4,6,9,11-12,18H2,1-2H3,(H,33,35)
• InChIKey: NTGWDPJNJPLRMI-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}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.963303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.043038
• LogD (pH = 7.4): 5.0445023
• Log P: 5.0446277
• 摩尔折射率: 152.8905 cm^3
• 极化性: 60.864407 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.69
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5