6-methyl-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 455881
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: c1(cc(=O)[nH]c(c1)C)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C14H16N2O2S/c1-9-7-11(8-13(17)16-9)14(18)15-6-5-12-4-3-10(2)19-12/h3-4,7-8H,5-6H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: WEPRTMPEANVYSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(5-methylthiophen-2-yl)ethyl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-methyl-N-[2-(5-methyl-2-thienyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.03
• LOG S: -2.1
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2

JChem

• 摩尔折射率: 78.0067 cm^3
• 极化性: 28.538612 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
• Acid pKa: 10.967016
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6425965
• LogD (pH = 7.4): 1.6424942
• Log P: 1.6425984