5,6-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 450198
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C13H16N4O3S/c1-7-4-9(13(19)15-8(7)2)12(18)14-5-11-16-10(6-21-3)17-20-11/h4H,5-6H2,1-3H3,(H,14,18)(H,15,19)
• InChIKey: WRGVFAMQVXUTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.971244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3497218
• LogD (pH = 7.4): 0.3496167
• Log P: 0.34972322
• 摩尔折射率: 82.5999 cm^3
• 极化性: 30.04919 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.55
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5