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

• ChemBase编号: 820016
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: C(=O)(c1c(nccc1)SC)N(Cc1onc(c1)C)C
• Canonical SMILES: CSc1ncccc1C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C13H15N3O2S/c1-9-7-10(18-15-9)8-16(2)13(17)11-5-4-6-14-12(11)19-3/h4-7H,8H2,1-3H3
• InChIKey: ROJVXJMVYWLOFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4163506
• LogD (pH = 7.4): 1.4166268
• Log P: 1.4166303
• 摩尔折射率: 76.3689 cm^3
• 极化性: 28.2177 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.86
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3