2-(8-methoxyquinolin-5-yl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 862371
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(C(=O)N(C)C)c(c2c3c(nccc3)c(cc2)OC)nccc1
• Canonical SMILES: COc1ccc(c2c1nccc2)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C18H17N3O2/c1-21(2)18(22)14-7-5-10-19-16(14)13-8-9-15(23-3)17-12(13)6-4-11-20-17/h4-11H,1-3H3
• InChIKey: XZAKQHPPXKXJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methoxyquinolin-5-yl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(8-methoxyquinolin-5-yl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-(8-methoxy-5-quinolinyl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0839288
• LogD (pH = 7.4): 2.0865908
• Log P: 2.0866249
• 摩尔折射率: 87.9216 cm^3
• 极化性: 36.082565 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.0
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3