3-chloro-4-fluoro-N-[2-(1H-imidazol-4-yl)ethyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 783359
• 分子式: C14H11ClFN3OS
• 平均质量: 323.7730432
• 单一同位素质量: 323.02953889
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H11ClFN3OS/c15-12-11-9(16)2-1-3-10(11)21-13(12)14(20)18-5-4-8-6-17-7-19-8/h1-3,6-7H,4-5H2,(H,17,19)(H,18,20)
• InChIKey: DWYSDTOKSAPMCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.925416
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9381623
• LogD (pH = 7.4): 2.6752338
• Log P: 2.7272608
• 摩尔折射率: 79.9231 cm^3
• 极化性: 31.071877 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.17
• LOG S: -4.68
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4