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

• ChemBase编号: 586434
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)C)cc(sc1)C(=O)C
• Canonical SMILES: CN(C(=O)c1csc(c1)C(=O)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H15N3O3S/c1-11(21)14-8-13(10-24-14)17(22)20(2)9-15-18-16(19-23-15)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3
• InChIKey: JZWSBTNCZXKOIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763396
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6725583
• LogD (pH = 7.4): 2.6725583
• Log P: 2.6725583
• 摩尔折射率: 102.1893 cm^3
• 极化性: 34.278976 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.73
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5