3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(2,2,2-trifluoroethyl)propanamide

• ChemBase编号: 636546
• 分子式: C17H17ClF3N3O2
• 平均质量: 387.7839896
• 单一同位素质量: 387.09613914
• SMILES: c1(nnc(o1)CCC(=O)NCC(F)(F)F)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NCC(F)(F)F)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H17ClF3N3O2/c18-12-4-2-11(3-5-12)16(8-1-9-16)15-24-23-14(26-15)7-6-13(25)22-10-17(19,20)21/h2-5H,1,6-10H2,(H,22,25)
• InChIKey: WHLCBNZTLBXCAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(2,2,2-trifluoroethyl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(2,2,2-trifluoroethyl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(2,2,2-trifluoroethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.360894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9156823
• LogD (pH = 7.4): 2.9115505
• Log P: 2.9157352
• 摩尔折射率: 100.8227 cm^3
• 极化性: 33.342957 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -6.35
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6