5-[1-(4-methoxyphenyl)cyclopentyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 677950
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: n1c(onc1C1COCC1)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C18H22N2O3/c1-21-15-6-4-14(5-7-15)18(9-2-3-10-18)17-19-16(20-23-17)13-8-11-22-12-13/h4-7,13H,2-3,8-12H2,1H3
• InChIKey: AAPMFPMPOJIXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-methoxyphenyl)cyclopentyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(4-methoxyphenyl)cyclopentyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[1-(4-methoxyphenyl)cyclopentyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.650245
• LogD (pH = 7.4): 3.6502452
• Log P: 3.6502452
• 摩尔折射率: 97.8897 cm^3
• 极化性: 33.205444 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.69
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4