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

• ChemBase编号: 838619
• 分子式: C23H23ClFN3O2
• 平均质量: 427.8990232
• 单一同位素质量: 427.14628289
• SMILES: c1(nnc(o1)CCC(=O)NC(c1ccc(cc1)F)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NC(c1ccc(cc1)F)C)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H23ClFN3O2/c1-15(16-3-9-19(25)10-4-16)26-20(29)11-12-21-27-28-22(30-21)23(13-2-14-23)17-5-7-18(24)8-6-17/h3-10,15H,2,11-14H2,1H3,(H,26,29)
• InChIKey: YUYNMRYVEDOIKA-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-[1-(4-fluorophenyl)ethyl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[1-(4-fluorophenyl)ethyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[1-(4-fluorophenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.236673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.244389
• LogD (pH = 7.4): 4.244389
• Log P: 4.244389
• 摩尔折射率: 124.6204 cm^3
• 极化性: 43.15302 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: 3.11
• LOG S: -7.48
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7