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

• ChemBase编号: 550248
• 分子式: C15H11ClFN3O2S
• 平均质量: 351.7831432
• 单一同位素质量: 351.02445351
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCc1nc(on1)C1CC1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C15H11ClFN3O2S/c16-12-11-8(17)2-1-3-9(11)23-13(12)14(21)18-6-10-19-15(22-20-10)7-4-5-7/h1-3,7H,4-6H2,(H,18,21)
• InChIKey: FUTCSIQIEHJUKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.043224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.670376
• LogD (pH = 7.4): 3.670375
• Log P: 3.670376
• 摩尔折射率: 84.7578 cm^3
• 极化性: 32.330555 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.11
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4