3-(oxolan-3-yl)-5-{3-[4-(propan-2-yl)phenyl]propyl}-1,2,4-oxadiazole

• ChemBase编号: 442944
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: n1c(noc1CCCc1ccc(cc1)C(C)C)C1COCC1
• Canonical SMILES: CC(c1ccc(cc1)CCCc1onc(n1)C1CCOC1)C
• InChI: InChI=1S/C18H24N2O2/c1-13(2)15-8-6-14(7-9-15)4-3-5-17-19-18(20-22-17)16-10-11-21-12-16/h6-9,13,16H,3-5,10-12H2,1-2H3
• InChIKey: SVEDZZZKWOWGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-{3-[4-(propan-2-yl)phenyl]propyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-[3-(4-isopropylphenyl)propyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[3-(4-isopropylphenyl)propyl]-3-(tetrahydrofuran-3-yl)-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): 4.4181647
• LogD (pH = 7.4): 4.4181647
• Log P: 4.4181647
• 摩尔折射率: 87.8496 cm^3
• 极化性: 33.093983 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.39
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 6