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

• ChemBase编号: 839565
• 分子式: C14H11ClFN3O3S
• 平均质量: 355.7718432
• 单一同位素质量: 355.01936813
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C14H11ClFN3O3S/c1-21-6-9-18-10(22-19-9)5-17-14(20)13-12(15)11-7(16)3-2-4-8(11)23-13/h2-4H,5-6H2,1H3,(H,17,20)
• InChIKey: UBIQNHHNQRBBEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.982929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.725609
• LogD (pH = 7.4): 2.725608
• Log P: 2.725609
• 摩尔折射率: 83.812 cm^3
• 极化性: 32.039127 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.02
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5