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

• ChemBase编号: 751462
• 分子式: C13H16ClN3O2S
• 平均质量: 313.80304
• 单一同位素质量: 313.06517545
• SMILES: c1(C(=O)N(Cc2nc(on2)CCC)CC)sc(cc1)Cl
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1ccc(s1)Cl)CC
• InChI: InChI=1S/C13H16ClN3O2S/c1-3-5-12-15-11(16-19-12)8-17(4-2)13(18)9-6-7-10(14)20-9/h6-7H,3-5,8H2,1-2H3
• InChIKey: GSTYKBIOLLYBRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-2-carboxamide
• 别名: 5-chloro-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-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): 3.342467
• LogD (pH = 7.4): 3.342467
• Log P: 3.342467
• 摩尔折射率: 78.941 cm^3
• 极化性: 29.568516 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.85
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6