N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 680135
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: n1c(onc1CC)CN(C(=O)c1sccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccs1)Cc1onc(n1)CC
• InChI: InChI=1S/C12H15N3O2S/c1-3-10-13-11(17-14-10)8-15(4-2)12(16)9-6-5-7-18-9/h5-7H,3-4,8H2,1-2H3
• InChIKey: PXDLTAJFRKOIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.356561
• LogD (pH = 7.4): 2.356561
• Log P: 2.356561
• 摩尔折射率: 70.3753 cm^3
• 极化性: 25.746702 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: 1.51
• LOG S: -2.42
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5