N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 729057
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c1(scc2c1CCCC2)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c22-17(16-14-9-5-4-8-13(14)11-24-16)19-10-15-20-21-18(23-15)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2,(H,19,22)
• InChIKey: FEOJFTYTNSNJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.478802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2165473
• LogD (pH = 7.4): 3.2165473
• Log P: 3.2165473
• 摩尔折射率: 104.372 cm^3
• 极化性: 35.13596 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: 2.64
• LOG S: -3.93
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4