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

• ChemBase编号: 617207
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(nc(on1)COc1c(cc(C#N)cc1)OC)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: COc1cc(C#N)ccc1OCc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H23N3O3/c1-16-5-8-18(9-6-16)23(11-3-4-12-23)22-25-21(29-26-22)15-28-19-10-7-17(14-24)13-20(19)27-2/h5-10,13H,3-4,11-12,15H2,1-2H3
• InChIKey: CYNLHYCTRZBLFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.461852
• LogD (pH = 7.4): 5.461852
• Log P: 5.461852
• 摩尔折射率: 120.6189 cm^3
• 极化性: 41.650646 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.4
• LOG S: -6.06
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 6