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

• ChemBase编号: 345753
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c1(nc(no1)Cc1cscc1)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(c1onc(n1)Cc1cscc1)C(C)C
• InChI: InChI=1S/C13H17N3O2S/c1-8(2)12(14-9(3)17)13-15-11(16-18-13)6-10-4-5-19-7-10/h4-5,7-8,12H,6H2,1-3H3,(H,14,17)
• InChIKey: MZJLZZOZVVGZCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4237165
• LogD (pH = 7.4): 2.42371
• Log P: 2.4237168
• 摩尔折射率: 73.8599 cm^3
• 极化性: 27.760937 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: 1.25
• LOG S: -2.31
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5