N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 497970
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C18H18N4O3/c1-21(18(24)14-7-9-16(23)22(2)20-14)11-12-6-8-15(25-3)17-13(12)5-4-10-19-17/h4-10H,11H2,1-3H3
• InChIKey: QWIPXMLDSDAPOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2508032
• LogD (pH = 7.4): 1.2512331
• Log P: 1.2512386
• 摩尔折射率: 93.7417 cm^3
• 极化性: 36.366047 Å^3
• 极化表面积: 75.1 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: -0.21
• LOG S: -2.8
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4