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

• ChemBase编号: 473103
• 分子式: C13H9ClFN3O2S
• 平均质量: 325.7458632
• 单一同位素质量: 325.00880344
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C13H9ClFN3O2S/c1-6-17-18-9(20-6)5-16-13(19)12-11(14)10-7(15)3-2-4-8(10)21-12/h2-4H,5H2,1H3,(H,16,19)
• InChIKey: CIAFKMNMKRYTPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.032864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.704917
• LogD (pH = 7.4): 1.7049161
• Log P: 1.7049171
• 摩尔折射率: 77.4844 cm^3
• 极化性: 29.395336 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: 2.76
• LOG S: -3.93
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3