5-[3-(4-tert-butylphenyl)propyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 334773
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: n1c(noc1CCCc1ccc(C(C)(C)C)cc1)C1COCC1
• Canonical SMILES: CC(c1ccc(cc1)CCCc1onc(n1)C1CCOC1)(C)C
• InChI: InChI=1S/C19H26N2O2/c1-19(2,3)16-9-7-14(8-10-16)5-4-6-17-20-18(21-23-17)15-11-12-22-13-15/h7-10,15H,4-6,11-13H2,1-3H3
• InChIKey: NLTWJEOAYBAUGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-tert-butylphenyl)propyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[3-(4-tert-butylphenyl)propyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[3-(4-tert-butylphenyl)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): 4.779348
• LogD (pH = 7.4): 4.7793484
• Log P: 4.7793484
• 摩尔折射率: 92.3247 cm^3
• 极化性: 34.934013 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: 3.86
• LOG S: -4.79
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 6