2-(3,4-dimethoxyphenyl)-N-methylquinoline-4-carboxamide

• ChemBase编号: 194813
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c1(cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(nc2c1cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H18N2O3/c1-20-19(22)14-11-16(21-15-7-5-4-6-13(14)15)12-8-9-17(23-2)18(10-12)24-3/h4-11H,1-3H3,(H,20,22)
• InChIKey: NEYFUZBUQKAAHI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250723
• PubChem CID: 701704

理论计算性质

• Acid pKa: 15.204811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9227254
• LogD (pH = 7.4): 2.9229472
• Log P: 2.92295
• 摩尔折射率: 91.645 cm^3
• 极化性: 37.642773 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4
• 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