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

• ChemBase编号: 487024
• 分子式: C16H15ClFN3OS2
• 平均质量: 383.8912032
• 单一同位素质量: 383.03291002
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C16H15ClFN3OS2/c1-9-11(21-8-20-9)7-23-6-5-19-16(22)15-14(17)13-10(18)3-2-4-12(13)24-15/h2-4,8H,5-7H2,1H3,(H,19,22)(H,20,21)
• InChIKey: BNZIBVUEJWZFJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.326029
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2140558
• LogD (pH = 7.4): 2.94344
• Log P: 2.992831
• 摩尔折射率: 97.544 cm^3
• 极化性: 37.726974 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.79
• LOG S: -5.24
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6