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

• ChemBase编号: 593336
• 分子式: C15H13ClFN3O3S
• 平均质量: 369.7984232
• 单一同位素质量: 369.03501819
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C15H13ClFN3O3S/c1-22-7-10-19-11(23-20-10)5-6-18-15(21)14-13(16)12-8(17)3-2-4-9(12)24-14/h2-4H,5-7H2,1H3,(H,18,21)
• InChIKey: FVOXVQNTBQIIMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9163895
• LogD (pH = 7.4): 2.916389
• Log P: 2.9163895
• 摩尔折射率: 88.5114 cm^3
• 极化性: 33.85848 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.26
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6