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

• ChemBase编号: 545571
• 分子式: C14H13N3O2S
• 平均质量: 287.33692
• 单一同位素质量: 287.07284767
• SMILES: c1(sc2c(c1)cccc2)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)c1cc2c(s1)cccc2)C
• InChI: InChI=1S/C14H13N3O2S/c1-9-15-16-13(19-9)8-17(2)14(18)12-7-10-5-3-4-6-11(10)20-12/h3-7H,8H2,1-2H3
• InChIKey: PVEJYQWYBWXOAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1818465
• LogD (pH = 7.4): 1.1818465
• Log P: 1.1818465
• 摩尔折射率: 77.3599 cm^3
• 极化性: 29.505598 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 0.76
• LOG S: -2.76
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3