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

• ChemBase编号: 783719
• 分子式: C15H18N2O5
• 平均质量: 306.31382
• 单一同位素质量: 306.12157169
• SMILES: n1c(c2c(c(c(cc2)OC)OC)OC)onc1C1COCC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H18N2O5/c1-18-11-5-4-10(12(19-2)13(11)20-3)15-16-14(17-22-15)9-6-7-21-8-9/h4-5,9H,6-8H2,1-3H3
• InChIKey: ZBZBZQHJNMGHAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• 别名: 3-(tetrahydrofuran-3-yl)-5-(2,3,4-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: 30.588943 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: 1.49
• LOG S: -2.71
• 极化表面积: 75.84 Å^2
• 可自由旋转的化学键: 5