3-(2H-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenoxymethyl)-1,2,4-oxadiazole

• ChemBase编号: 321797
• 分子式: C19H18N2O7
• 平均质量: 386.35542
• 单一同位素质量: 386.11140093
• SMILES: n1c(noc1COc1cc(c(c(c1)OC)OC)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(OCc2onc(n2)c2ccc3c(c2)OCO3)cc(c1OC)OC
• InChI: InChI=1S/C19H18N2O7/c1-22-15-7-12(8-16(23-2)18(15)24-3)25-9-17-20-19(21-28-17)11-4-5-13-14(6-11)27-10-26-13/h4-8H,9-10H2,1-3H3
• InChIKey: MOOCZCUDGLTOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenoxymethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenoxymethyl)-1,2,4-oxadiazole
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenoxy)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.943965
• LogD (pH = 7.4): 2.943965
• Log P: 2.943965
• 摩尔折射率: 107.6445 cm^3
• 极化性: 37.932648 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.2
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 7