2-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)quinoline-4-carboxamide

• ChemBase编号: 191389
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc2ccccc2c(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C22H24N2O3/c1-14(2)13-23-22(25)17-12-19(24-18-8-6-5-7-16(17)18)15-9-10-20(26-3)21(11-15)27-4/h5-12,14H,13H2,1-4H3,(H,23,25)
• InChIKey: QWVBWYKBZFQGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)quinoline-4-carboxamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)quinoline-4-carboxamide

登记号

• PubChem SID: 164247299
• PubChem CID: 1318944

理论计算性质

• Acid pKa: 15.275214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.167032
• LogD (pH = 7.4): 4.16725
• Log P: 4.167253
• 摩尔折射率: 105.3892 cm^3
• 极化性: 43.181805 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds