N-cyclopropyl-1,4,6-trimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 747457
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)c1c(C)cc(n(c1=O)C)C)C1CC1
• InChI: InChI=1S/C20H24N2O2S/c1-13-11-14(2)21(3)19(23)18(13)20(24)22(16-7-8-16)12-15-5-9-17(25-4)10-6-15/h5-6,9-11,16H,7-8,12H2,1-4H3
• InChIKey: KQEFJQOWZHLOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1,4,6-trimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1,4,6-trimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxopyridine-3-carboxamide
• 别名: N-cyclopropyl-1,4,6-trimethyl-N-[4-(methylthio)benzyl]-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): 2.7318788
• LogD (pH = 7.4): 2.7318792
• Log P: 2.7318792
• 摩尔折射率: 105.3157 cm^3
• 极化性: 39.62536 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5