2-[(4-chlorophenyl)sulfanyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 594317
• 分子式: C13H14ClN3O2S
• 平均质量: 311.78716
• 单一同位素质量: 311.04952538
• SMILES: n1c(noc1C)CN(C(=O)CSc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)SCC(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C13H14ClN3O2S/c1-9-15-12(16-19-9)7-17(2)13(18)8-20-11-5-3-10(14)4-6-11/h3-6H,7-8H2,1-2H3
• InChIKey: FVPVCQDVYAFUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)sulfanyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(4-chlorophenyl)sulfanyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[(4-chlorophenyl)thio]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.801355
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2788894
• LogD (pH = 7.4): 2.2788894
• Log P: 2.2788894
• 摩尔折射率: 80.6496 cm^3
• 极化性: 30.346678 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.48
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5