2-[4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methoxy)phenyl]acetamide

• ChemBase编号: 787374
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(nc(on1)COc1ccc(CC(=O)N)cc1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: NC(=O)Cc1ccc(cc1)OCc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H25N3O3/c1-16-4-8-18(9-5-16)23(12-2-3-13-23)22-25-21(29-26-22)15-28-19-10-6-17(7-11-19)14-20(24)27/h4-11H,2-3,12-15H2,1H3,(H2,24,27)
• InChIKey: BSBFPAHWIIBOIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methoxy)phenyl]acetamide
• IUPAC传统名: 2-[4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methoxy)phenyl]acetamide
• 别名: 2-[4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methoxy)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.240785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6584835
• LogD (pH = 7.4): 4.6584835
• Log P: 4.6584835
• 摩尔折射率: 121.5639 cm^3
• 极化性: 42.189007 Å^3
• 极化表面积: 91.24 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: 3.19
• LOG S: -4.78
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 7