3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoroethyl)propanamide

• ChemBase编号: 336366
• 分子式: C13H12F3N3O3S
• 平均质量: 347.3128896
• 单一同位素质量: 347.05514692
• SMILES: c1(nnc(o1)CCC(=O)NCC(F)(F)F)c1sc(cc1)C(=O)C
• Canonical SMILES: O=C(NCC(F)(F)F)CCc1nnc(o1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C13H12F3N3O3S/c1-7(20)8-2-3-9(23-8)12-19-18-11(22-12)5-4-10(21)17-6-13(14,15)16/h2-3H,4-6H2,1H3,(H,17,21)
• InChIKey: UNMXMGIKOPJAPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
• 别名: 3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoroethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.120605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76635575
• LogD (pH = 7.4): 0.75920314
• Log P: 0.76644796
• 摩尔折射率: 86.665 cm^3
• 极化性: 28.190914 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -4.31
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6