N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase编号: 788152
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: n1c(noc1C(C)C)CN(C(=O)Cc1cscc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Cc1cscc1
• InChI: InChI=1S/C13H17N3O2S/c1-9(2)13-14-11(15-18-13)7-16(3)12(17)6-10-4-5-19-8-10/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: AJUJSNFMLIVLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(thiophen-3-yl)acetamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4463296
• LogD (pH = 7.4): 2.4463296
• Log P: 2.4463296
• 摩尔折射率: 74.4685 cm^3
• 极化性: 27.761478 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: 1.31
• LOG S: -2.36
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5