N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 683880
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: c1(nc2c(cc1CN(C(=O)C1OCCC1)C1CC1)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2c(cc1CN(C(=O)C1CCCO1)C1CC1)cccc2C)OC
• InChI: InChI=1S/C27H30N2O4/c1-17-6-4-7-18-14-19(16-29(20-9-10-20)27(30)24-8-5-13-33-24)26(28-25(17)18)22-15-21(31-2)11-12-23(22)32-3/h4,6-7,11-12,14-15,20,24H,5,8-10,13,16H2,1-3H3
• InChIKey: ZHPXLTXTVJWIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}oxolane-2-carboxamide
• 别名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-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): 4.4387927
• LogD (pH = 7.4): 4.439533
• Log P: 4.439543
• 摩尔折射率: 126.4759 cm^3
• 极化性: 51.73462 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: 3.73
• LOG S: -3.85
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5