3-chloro-4-fluoro-N-methyl-N-(pyrazin-2-ylmethyl)-1-benzothiophene-2-carboxamide

• ChemBase编号: 319646
• 分子式: C15H11ClFN3OS
• 平均质量: 335.7837432
• 单一同位素质量: 335.02953889
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1Cl)c(F)ccc2)Cc1cnccn1
• InChI: InChI=1S/C15H11ClFN3OS/c1-20(8-9-7-18-5-6-19-9)15(21)14-13(16)12-10(17)3-2-4-11(12)22-14/h2-7H,8H2,1H3
• InChIKey: ZXUAOCVJCYXDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-methyl-N-(pyrazin-2-ylmethyl)-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-methyl-N-(pyrazin-2-ylmethyl)-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-methyl-N-(2-pyrazinylmethyl)-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3970463
• LogD (pH = 7.4): 2.3970492
• Log P: 2.3970492
• 摩尔折射率: 82.8518 cm^3
• 极化性: 32.453407 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.09
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3