N-cyclopropyl-N-({4-[(2,5-dimethoxyphenyl)methoxy]phenyl}methyl)quinoline-2-carboxamide

• ChemBase编号: 380054
• 分子式: C29H28N2O4
• 平均质量: 468.54362
• 单一同位素质量: 468.20490739
• SMILES: C(=O)(N(C1CC1)Cc1ccc(OCc2c(ccc(c2)OC)OC)cc1)c1nc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)CN(C(=O)c1ccc2c(n1)cccc2)C1CC1)OC
• InChI: InChI=1S/C29H28N2O4/c1-33-25-14-16-28(34-2)22(17-25)19-35-24-12-7-20(8-13-24)18-31(23-10-11-23)29(32)27-15-9-21-5-3-4-6-26(21)30-27/h3-9,12-17,23H,10-11,18-19H2,1-2H3
• InChIKey: SWYKZGHQGKZMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-[(2,5-dimethoxyphenyl)methoxy]phenyl}methyl)quinoline-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({4-[(2,5-dimethoxyphenyl)methoxy]phenyl}methyl)quinoline-2-carboxamide
• 别名: N-cyclopropyl-N-{4-[(2,5-dimethoxybenzyl)oxy]benzyl}-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.256236
• LogD (pH = 7.4): 5.2562404
• Log P: 5.2562404
• 摩尔折射率: 134.3051 cm^3
• 极化性: 53.16671 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: 5.12
• LOG S: -6.16
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7