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

• ChemBase编号: 495483
• 分子式: C20H18ClN3O2
• 平均质量: 367.82882
• 单一同位素质量: 367.10875451
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C20H18ClN3O2/c1-12-16(19(25)23-13(2)17(12)21)20(26)24-18(14-6-4-3-5-7-14)15-8-10-22-11-9-15/h3-11,18H,1-2H3,(H,23,25)(H,24,26)
• InChIKey: NJCZXGUQTABAFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.668814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.159602
• LogD (pH = 7.4): 2.2622812
• Log P: 2.2659097
• 摩尔折射率: 102.3943 cm^3
• 极化性: 38.630337 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.18
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4