1-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 692848
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cccn(c1=O)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H22N2O2S/c1-4-11-20(13-14-7-9-15(23-3)10-8-14)18(22)16-6-5-12-19(2)17(16)21/h5-10,12H,4,11,13H2,1-3H3
• InChIKey: VSHAJWRCHVDOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propylpyridine-3-carboxamide
• 别名: 1-methyl-N-[4-(methylthio)benzyl]-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.06
• LOG S: -3.37
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 97.276 cm^3
• 极化性: 36.67043 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7002108
• LogD (pH = 7.4): 2.7002113
• Log P: 2.7002113