N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyridazine-4-carboxamide

• ChemBase编号: 392690
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)c1cnncc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccnnc1)C
• InChI: InChI=1S/C17H16N4O2/c1-21(17(22)12-7-9-19-20-10-12)11-13-5-6-15(23-2)16-14(13)4-3-8-18-16/h3-10H,11H2,1-2H3
• InChIKey: RUZZOXCGLYMVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyridazine-4-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyridazine-4-carboxamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-4-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7978105
• LogD (pH = 7.4): 0.7982468
• Log P: 0.79825234
• 摩尔折射率: 87.6333 cm^3
• 极化性: 33.786465 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.14
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3