3-(oxolan-3-yl)-5-(2,4,5-trimethylphenyl)-1,2,4-oxadiazole

• ChemBase编号: 787180
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: n1c(c2cc(c(cc2C)C)C)onc1C1COCC1
• Canonical SMILES: Cc1cc(C)c(cc1c1onc(n1)C1COCC1)C
• InChI: InChI=1S/C15H18N2O2/c1-9-6-11(3)13(7-10(9)2)15-16-14(17-19-15)12-4-5-18-8-12/h6-7,12H,4-5,8H2,1-3H3
• InChIKey: ASNFAKJPVLNEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(2,4,5-trimethylphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(2,4,5-trimethylphenyl)-1,2,4-oxadiazole
• 别名: 3-(tetrahydrofuran-3-yl)-5-(2,4,5-trimethylphenyl)-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): 3.8863523
• LogD (pH = 7.4): 3.8863523
• Log P: 3.8863523
• 摩尔折射率: 85.5194 cm^3
• 极化性: 28.254206 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.74
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2