N-[(3-chloro-2-methylphenyl)methyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 369080
• 分子式: C16H17ClN2O2
• 平均质量: 304.77138
• 单一同位素质量: 304.09785547
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCc1c(c(Cl)ccc1)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCc1cccc(c1C)Cl
• InChI: InChI=1S/C16H17ClN2O2/c1-3-13-7-12(8-15(20)19-13)16(21)18-9-11-5-4-6-14(17)10(11)2/h4-8H,3,9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: XVWNMXSLQYKMQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-2-methylphenyl)methyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[(3-chloro-2-methylphenyl)methyl]-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-(3-chloro-2-methylbenzyl)-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937968
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4351816
• LogD (pH = 7.4): 2.435072
• Log P: 2.4351835
• 摩尔折射率: 85.5651 cm^3
• 极化性: 31.741907 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.33
• LOG S: -3.41
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4