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

• ChemBase编号: 699272
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CN(C1CC1)C(=O)CC)c1c(C)cccc1
• Canonical SMILES: CCC(=O)N(C1CC1)Cc1cc2c(nc1c1ccccc1C)cc(c(c2OC)OC)OC
• InChI: InChI=1S/C26H30N2O4/c1-6-23(29)28(18-11-12-18)15-17-13-20-21(14-22(30-3)26(32-5)25(20)31-4)27-24(17)19-10-8-7-9-16(19)2/h7-10,13-14,18H,6,11-12,15H2,1-5H3
• InChIKey: WMQBBBXTAMWURC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.484836
• LogD (pH = 7.4): 4.538051
• Log P: 4.5387754
• 摩尔折射率: 123.8263 cm^3
• 极化性: 50.605877 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.15
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4