2,3-dimethoxy-N-[(4-methoxyphenyl)methyl]-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 397731
• 分子式: C32H30N2O4S2
• 平均质量: 570.7216
• 单一同位素质量: 570.16469945
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)SC)c2sccc2)Cc2ccc(cc2)OC)c(c(OC)ccc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cccc(c1OC)OC)Cc1cc2ccc(cc2nc1c1cccs1)SC
• InChI: InChI=1S/C32H30N2O4S2/c1-36-24-13-10-21(11-14-24)19-34(32(35)26-7-5-8-28(37-2)31(26)38-3)20-23-17-22-12-15-25(39-4)18-27(22)33-30(23)29-9-6-16-40-29/h5-18H,19-20H2,1-4H3
• InChIKey: ZVGSBMKBPNGTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-[(4-methoxyphenyl)methyl]-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: 2,3-dimethoxy-N-[(4-methoxyphenyl)methyl]-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide
• 别名: 2,3-dimethoxy-N-(4-methoxybenzyl)-N-{[7-(methylthio)-2-(2-thienyl)-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): 6.843103
• LogD (pH = 7.4): 6.843264
• Log P: 6.843266
• 摩尔折射率: 161.8789 cm^3
• 极化性: 64.719086 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.88
• LOG S: -7.18
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6