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

• ChemBase编号: 793953
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: n1c(noc1C1COCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)C1COCC1
• InChI: InChI=1S/C18H22N2O2/c1-13-4-6-15(7-5-13)18(9-2-3-10-18)17-19-16(22-20-17)14-8-11-21-12-14/h4-7,14H,2-3,8-12H2,1H3
• InChIKey: SMTYAEGRPNXEEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.346136
• LogD (pH = 7.4): 4.346136
• Log P: 4.346136
• 摩尔折射率: 96.4677 cm^3
• 极化性: 32.439423 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.21
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3