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

• ChemBase编号: 687491
• 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)N(Cc1ccc(F)cc1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H23ClFN3O2/c1-28(15-16-3-9-19(25)10-4-16)21(29)12-11-20-26-27-22(30-20)23(13-2-14-23)17-5-7-18(24)8-6-17/h3-10H,2,11-15H2,1H3
• InChIKey: GLBNROJRDYLCCG-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-[(4-fluorophenyl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(4-fluorobenzyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0514903
• LogD (pH = 7.4): 4.0514903
• Log P: 4.0514903
• 摩尔折射率: 125.0983 cm^3
• 极化性: 43.15341 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.82
• LOG S: -6.72
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7