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

• ChemBase编号: 740217
• 分子式: C14H11N3O2S
• 平均质量: 285.32104
• 单一同位素质量: 285.05719761
• SMILES: n1c(oc(n1)CNC(=O)c1cscc1)c1ccccc1
• Canonical SMILES: O=C(c1cscc1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C14H11N3O2S/c18-13(11-6-7-20-9-11)15-8-12-16-17-14(19-12)10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,18)
• InChIKey: JMJIKAMCCGEEIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.554916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6318536
• LogD (pH = 7.4): 1.6318537
• Log P: 1.6318537
• 摩尔折射率: 87.1057 cm^3
• 极化性: 28.672796 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.24
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4