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

• ChemBase编号: 684940
• 分子式: C14H11ClFN3O2S
• 平均质量: 339.7724432
• 单一同位素质量: 339.02445351
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NC(c1nnc(o1)C)C
• Canonical SMILES: Cc1nnc(o1)C(NC(=O)c1sc2c(c1Cl)c(F)ccc2)C
• InChI: InChI=1S/C14H11ClFN3O2S/c1-6(14-19-18-7(2)21-14)17-13(20)12-11(15)10-8(16)4-3-5-9(10)22-12/h3-6H,1-2H3,(H,17,20)
• InChIKey: YRYAQGWCXFBDOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.157411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2736812
• LogD (pH = 7.4): 2.2736807
• Log P: 2.2736812
• 摩尔折射率: 81.9783 cm^3
• 极化性: 31.21502 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.33
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3