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

• ChemBase编号: 551771
• 分子式: C16H15ClFN3O2S
• 平均质量: 367.8256032
• 单一同位素质量: 367.05575364
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1Cl)c(F)ccc2)Cc1onc(n1)CC
• InChI: InChI=1S/C16H15ClFN3O2S/c1-3-11-19-12(23-20-11)8-21(4-2)16(22)15-14(17)13-9(18)6-5-7-10(13)24-15/h5-7H,3-4,8H2,1-2H3
• InChIKey: WJECKDKDUJLWBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-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): 4.18952
• LogD (pH = 7.4): 4.18952
• Log P: 4.18952
• 摩尔折射率: 91.6308 cm^3
• 极化性: 34.861263 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.58
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5