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

• ChemBase编号: 518237
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(nc(on1)COc1cc(O)ccc1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)COc1cccc(c1)O
• InChI: InChI=1S/C21H22N2O3/c1-15-7-9-16(10-8-15)21(11-2-3-12-21)20-22-19(26-23-20)14-25-18-6-4-5-17(24)13-18/h4-10,13,24H,2-3,11-12,14H2,1H3
• InChIKey: OIPDKVXINUZGSA-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)phenol
• IUPAC传统名: 3-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methoxy)phenol
• 别名: 3-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methoxy)phenol

理论计算性质

JChem

• Acid pKa: 9.473067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5248265
• LogD (pH = 7.4): 5.5212326
• Log P: 5.524873
• 摩尔折射率: 110.415 cm^3
• 极化性: 37.90275 Å^3
• 极化表面积: 68.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -4.88
• 极化表面积: 68.38 Å^2
• 可自由旋转的化学键: 5