6-methyl-N-[(6-methylquinolin-5-yl)methyl]-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 387811
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCc1c2c(nccc2)ccc1C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C18H16N2O3/c1-11-5-6-16-14(4-3-7-19-16)15(11)10-20-18(22)17-9-13(21)8-12(2)23-17/h3-9H,10H2,1-2H3,(H,20,22)
• InChIKey: CMQNSKRKSHFOJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(6-methylquinolin-5-yl)methyl]-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: 6-methyl-N-[(6-methylquinolin-5-yl)methyl]-4-oxopyran-2-carboxamide
• 别名: 6-methyl-N-[(6-methylquinolin-5-yl)methyl]-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.883802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2054904
• LogD (pH = 7.4): 2.2328005
• Log P: 2.2331614
• 摩尔折射率: 89.3539 cm^3
• 极化性: 34.196667 Å^3
• 极化表面积: 68.29 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: 1
• Log P: 1.35
• LOG S: -2.6
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 3