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

• ChemBase编号: 446306
• 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)NC(c1ncncc1)C
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NC(c1ccncn1)C
• InChI: InChI=1S/C15H11ClFN3OS/c1-8(10-5-6-18-7-19-10)20-15(21)14-13(16)12-9(17)3-2-4-11(12)22-14/h2-8H,1H3,(H,20,21)
• InChIKey: NCNNAQBGGWBDHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.34953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2539496
• LogD (pH = 7.4): 3.253971
• Log P: 3.2539718
• 摩尔折射率: 83.4271 cm^3
• 极化性: 32.45638 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 2.95
• LOG S: -4.17
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3