N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 439051
• 分子式: C12H14N4O2S
• 平均质量: 278.33016
• 单一同位素质量: 278.08374671
• SMILES: C(=O)(c1c(nccc1)SC)N(Cc1nc(no1)C)C
• Canonical SMILES: CSc1ncccc1C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C12H14N4O2S/c1-8-14-10(18-15-8)7-16(2)12(17)9-5-4-6-13-11(9)19-3/h4-6H,7H2,1-3H3
• InChIKey: UDJKMKKUSBTUPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylthio)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4966254
• LogD (pH = 7.4): 1.4968998
• Log P: 1.4969034
• 摩尔折射率: 75.0254 cm^3
• 极化性: 27.380432 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.67
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4