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

• ChemBase编号: 723254
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(nnc(o1)C)C(NC(=O)c1sc2c(c1)CCCC2)C
• Canonical SMILES: Cc1nnc(o1)C(NC(=O)c1cc2c(s1)CCCC2)C
• InChI: InChI=1S/C14H17N3O2S/c1-8(14-17-16-9(2)19-14)15-13(18)12-7-10-5-3-4-6-11(10)20-12/h7-8H,3-6H2,1-2H3,(H,15,18)
• InChIKey: LCWXARORHAFUBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.353992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0160453
• LogD (pH = 7.4): 2.0160453
• Log P: 2.0160453
• 摩尔折射率: 78.1431 cm^3
• 极化性: 28.534283 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.4
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3