N-[(2,5-dichlorophenyl)methyl]-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 820291
• 分子式: C16H16Cl2N2O2
• 平均质量: 339.21644
• 单一同位素质量: 338.05888312
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NCc1c(ccc(c1)Cl)Cl
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NCc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C16H16Cl2N2O2/c1-3-20-10(2)4-6-13(16(20)22)15(21)19-9-11-8-12(17)5-7-14(11)18/h4-8H,3,9H2,1-2H3,(H,19,21)
• InChIKey: BMCYBNXFUVLAIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dichlorophenyl)methyl]-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2,5-dichlorophenyl)methyl]-1-ethyl-6-methyl-2-oxopyridine-3-carboxamide
• 别名: N-(2,5-dichlorobenzyl)-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.65593
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7359576
• LogD (pH = 7.4): 2.7359574
• Log P: 2.7359576
• 摩尔折射率: 90.5251 cm^3
• 极化性: 33.72147 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.05
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4