1-ethyl-N,6-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 347749
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C19H24N2O2S/c1-5-21-15(3)8-11-17(19(21)23)18(22)20(4)12-13-24-16-9-6-14(2)7-10-16/h6-11H,5,12-13H2,1-4H3
• InChIKey: CCUAWWZJCXJPRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,6-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N,6-dimethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-N,6-dimethyl-N-{2-[(4-methylphenyl)thio]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7107449
• LogD (pH = 7.4): 2.710745
• Log P: 2.710745
• 摩尔折射率: 103.2919 cm^3
• 极化性: 38.439926 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.25
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6