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

• ChemBase编号: 554886
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(nc(on1)COc1c(nccc1)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)COc1cccnc1C
• InChI: InChI=1S/C21H23N3O2/c1-15-7-9-17(10-8-15)21(11-3-4-12-21)20-23-19(26-24-20)14-25-18-6-5-13-22-16(18)2/h5-10,13H,3-4,11-12,14H2,1-2H3
• InChIKey: SGHJECRCOCKZIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4091563
• LogD (pH = 7.4): 4.7639337
• Log P: 4.771284
• 摩尔折射率: 110.8687 cm^3
• 极化性: 38.165493 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.47
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 5