N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]furan-3-carboxamide

• ChemBase编号: 626302
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1cocc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cocc1)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C27H29N3O5/c1-29(2)26-20(14-22-23(33-4)10-11-24(34-5)25(22)28-26)16-30(27(31)19-12-13-35-17-19)15-18-6-8-21(32-3)9-7-18/h6-14,17H,15-16H2,1-5H3
• InChIKey: JLLJRRQCPQHKIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]furan-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]furan-3-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-3-furamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2198844
• LogD (pH = 7.4): 4.247212
• Log P: 4.2475724
• 摩尔折射率: 134.7214 cm^3
• 极化性: 51.88087 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.61
• LOG S: -4.28
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 5