6-methyl-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 775408
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: N1(C(=O)CC(c2c1cccc2)CNC(=O)c1cc(=O)cc(o1)C)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCC1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C18H18N2O4/c1-11-7-13(21)9-16(24-11)18(23)19-10-12-8-17(22)20(2)15-6-4-3-5-14(12)15/h3-7,9,12H,8,10H2,1-2H3,(H,19,23)
• InChIKey: YATBXNCZBBGSOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: 6-methyl-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]-4-oxopyran-2-carboxamide
• 别名: 6-methyl-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.64044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6651683
• LogD (pH = 7.4): 0.6651684
• Log P: 0.6651684
• 摩尔折射率: 91.2196 cm^3
• 极化性: 33.677315 Å^3
• 极化表面积: 75.71 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: 0.49
• LOG S: -2.0
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3