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

• ChemBase编号: 453224
• 分子式: C14H11ClFN3OS2
• 平均质量: 355.8380432
• 单一同位素质量: 355.00160989
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C14H11ClFN3OS2/c1-2-9-18-19-10(22-9)6-17-14(20)13-12(15)11-7(16)4-3-5-8(11)21-13/h3-5H,2,6H2,1H3,(H,17,20)
• InChIKey: VFALOIXQJYFHOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.09364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1990573
• LogD (pH = 7.4): 3.1990585
• Log P: 3.1990592
• 摩尔折射率: 86.5169 cm^3
• 极化性: 33.001545 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.83
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4