N-cyclopropyl-2-(4-fluorophenyl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}acetamide

• ChemBase编号: 378159
• 分子式: C31H31FN2O4
• 平均质量: 514.5872432
• 单一同位素质量: 514.2267857
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CN(C(=O)Cc1ccc(F)cc1)C1CC1)c1c(C)cccc1
• Canonical SMILES: COc1cc2nc(c(cc2c(c1OC)OC)CN(C(=O)Cc1ccc(cc1)F)C1CC1)c1ccccc1C
• InChI: InChI=1S/C31H31FN2O4/c1-19-7-5-6-8-24(19)29-21(16-25-26(33-29)17-27(36-2)31(38-4)30(25)37-3)18-34(23-13-14-23)28(35)15-20-9-11-22(32)12-10-20/h5-12,16-17,23H,13-15,18H2,1-4H3
• InChIKey: MFNSEHMMPLMJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(4-fluorophenyl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}acetamide
• IUPAC传统名: N-cyclopropyl-2-(4-fluorophenyl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}acetamide
• 别名: N-cyclopropyl-2-(4-fluorophenyl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.761342
• LogD (pH = 7.4): 5.814557
• Log P: 5.815281
• 摩尔折射率: 144.1377 cm^3
• 极化性: 57.984554 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: 5.06
• LOG S: -6.41
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6