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

• ChemBase编号: 367443
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: n1c(noc1c1ccccc1)CN(C(=O)CSC)C
• Canonical SMILES: CSCC(=O)N(Cc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C13H15N3O2S/c1-16(12(17)9-19-2)8-11-14-13(18-15-11)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
• InChIKey: XPAKRDMXGGISPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1121445
• LogD (pH = 7.4): 2.1121445
• Log P: 2.1121445
• 摩尔折射率: 86.5805 cm^3
• 极化性: 29.199625 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: 1.25
• LOG S: -2.16
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4