5-chloro-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 341748
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCC1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: O=C1CC(CNC(=O)c2c[nH]c(=O)c(c2)Cl)c2c(N1C)cccc2
• InChI: InChI=1S/C17H16ClN3O3/c1-21-14-5-3-2-4-12(14)10(7-15(21)22)8-19-16(23)11-6-13(18)17(24)20-9-11/h2-6,9-10H,7-8H2,1H3,(H,19,23)(H,20,24)
• InChIKey: MTKYSMIXXILOOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.35151932
• Log P: 0.35699108
• 摩尔折射率: 90.9955 cm^3
• 极化性: 34.15525 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.243625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35692105

Provided by Chembridge

• Log P: -0.15
• LOG S: -2.9
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2