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

• ChemBase编号: 670753
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(SC)cc2)cc(=O)[nH]c(c1)C
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)c1cc(C)[nH]c(=O)c1)C1CC1
• InChI: InChI=1S/C18H20N2O2S/c1-12-9-14(10-17(21)19-12)18(22)20(15-5-6-15)11-13-3-7-16(23-2)8-4-13/h3-4,7-10,15H,5-6,11H2,1-2H3,(H,19,21)
• InChIKey: PDBLFSQCFCILCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-cyclopropyl-6-methyl-N-[4-(methylthio)benzyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1126504
• LogD (pH = 7.4): 2.1125486
• Log P: 2.1126528
• 摩尔折射率: 96.0619 cm^3
• 极化性: 35.94119 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.99
• LOG S: -3.29
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5