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

• ChemBase编号: 335456
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: n1nc(oc1CNC(=O)Cc1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C13H15N3O2S/c1-9-15-16-13(18-9)8-14-12(17)7-10-3-5-11(19-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,14,17)
• InChIKey: YEWMFBLJKUTZHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.378177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5580886
• LogD (pH = 7.4): 0.55808467
• Log P: 0.5580887
• 摩尔折射率: 76.1493 cm^3
• 极化性: 28.429646 Å^3
• 极化表面积: 68.02 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: 1
• Log P: -0.15
• LOG S: -3.07
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4