N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 420191
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: N(C(=O)C1OCCC1)(Cc1c(nc2c(c1)ccc(c2)C)c1cc(c(cc1)OC)OC)C1CC1
• Canonical SMILES: COc1cc(ccc1OC)c1nc2cc(C)ccc2cc1CN(C(=O)C1CCCO1)C1CC1
• InChI: InChI=1S/C27H30N2O4/c1-17-6-7-18-14-20(16-29(21-9-10-21)27(30)24-5-4-12-33-24)26(28-22(18)13-17)19-8-11-23(31-2)25(15-19)32-3/h6-8,11,13-15,21,24H,4-5,9-10,12,16H2,1-3H3
• InChIKey: SIZXQSQXXOXFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}oxolane-2-carboxamide
• 别名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolinyl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.876657
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4272523
• LogD (pH = 7.4): 4.439386
• Log P: 4.439543
• 摩尔折射率: 126.4759 cm^3
• 极化性: 51.728634 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.75
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5