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

• ChemBase编号: 457372
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: n1c(noc1c1cc(c(c(c1)C)OC)C)C1COCC1
• Canonical SMILES: COc1c(C)cc(cc1C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H18N2O3/c1-9-6-12(7-10(2)13(9)18-3)15-16-14(17-20-15)11-4-5-19-8-11/h6-7,11H,4-5,8H2,1-3H3
• InChIKey: WYTCHUAHYGVKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxy-3,5-dimethylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(4-methoxy-3,5-dimethylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(4-methoxy-3,5-dimethylphenyl)-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): 3.1904612
• LogD (pH = 7.4): 3.1904614
• Log P: 3.1904614
• 摩尔折射率: 86.9414 cm^3
• 极化性: 29.01947 Å^3
• 极化表面积: 57.38 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: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.61
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 3