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

• ChemBase编号: 790983
• 分子式: C15H13ClFN3OS
• 平均质量: 337.7996232
• 单一同位素质量: 337.04518895
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C15H13ClFN3OS/c1-2-20-8-18-6-9(20)7-19-15(21)14-13(16)12-10(17)4-3-5-11(12)22-14/h3-6,8H,2,7H2,1H3,(H,19,21)
• InChIKey: MHSSDIPXOKWABS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.366828
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4331574
• LogD (pH = 7.4): 2.876452
• Log P: 2.9092612
• 摩尔折射率: 85.2687 cm^3
• 极化性: 32.82227 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 3.26
• LOG S: -4.45
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4