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

• ChemBase编号: 590758
• 分子式: C16H13ClFN3O2S
• 平均质量: 365.8097232
• 单一同位素质量: 365.04010357
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCc1nc(on1)C1CC1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C16H13ClFN3O2S/c17-13-12-9(18)2-1-3-10(12)24-14(13)15(22)19-7-6-11-20-16(23-21-11)8-4-5-8/h1-3,8H,4-7H2,(H,19,22)
• InChIKey: DYOVNDIQEFDAAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.8611565
• 摩尔折射率: 89.4572 cm^3
• 极化性: 34.153767 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.400862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8611565
• LogD (pH = 7.4): 3.861156

Provided by Chembridge

• Log P: 2.91
• LOG S: -4.35
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1