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

• ChemBase编号: 595421
• 分子式: C16H15ClFN3OS
• 平均质量: 351.8262032
• 单一同位素质量: 351.06083902
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C16H15ClFN3OS/c1-2-12-19-6-8-21(12)9-7-20-16(22)15-14(17)13-10(18)4-3-5-11(13)23-15/h3-6,8H,2,7,9H2,1H3,(H,20,22)
• InChIKey: GAXMDPXRUHGABZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.385065
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5403206
• LogD (pH = 7.4): 3.3383763
• Log P: 3.5333004
• 摩尔折射率: 89.1866 cm^3
• 极化性: 34.658104 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.81
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5