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

• ChemBase编号: 398350
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nc(on1)COc1c(nccc1)N)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)COc1cccnc1N
• InChI: InChI=1S/C20H22N4O2/c1-14-6-8-15(9-7-14)20(10-2-3-11-20)19-23-17(26-24-19)13-25-16-5-4-12-22-18(16)21/h4-9,12H,2-3,10-11,13H2,1H3,(H2,21,22)
• InChIKey: GWGQLCLLTJHRND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4442363
• LogD (pH = 7.4): 4.3635035
• Log P: 4.4162183
• 摩尔折射率: 111.2911 cm^3
• 极化性: 37.54606 Å^3
• 极化表面积: 87.06 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: 1
• Log P: 4.03
• LOG S: -5.2
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 5