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

• ChemBase编号: 677460
• 分子式: C15H18N2O5
• 平均质量: 306.31382
• 单一同位素质量: 306.12157169
• SMILES: n1c(c2c(cc(c(c2)OC)OC)OC)onc1C1COCC1
• Canonical SMILES: COc1cc(OC)c(cc1c1onc(n1)C1COCC1)OC
• InChI: InChI=1S/C15H18N2O5/c1-18-11-7-13(20-3)12(19-2)6-10(11)15-16-14(17-22-15)9-4-5-21-8-9/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: GOGPJPVVCHWPPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
• 别名: 3-(tetrahydrofuran-3-yl)-5-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7986792
• LogD (pH = 7.4): 1.7986792
• Log P: 1.7986792
• 摩尔折射率: 89.7854 cm^3
• 极化性: 30.586971 Å^3
• 极化表面积: 75.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.83
• 极化表面积: 75.84 Å^2
• 可自由旋转的化学键: 5