3-(2H-1,3-benzodioxol-5-yl)-5-[(2,3-dihydro-1,4-benzodioxin-5-yloxy)methyl]-1,2,4-oxadiazole

• ChemBase编号: 718381
• 分子式: C18H14N2O6
• 平均质量: 354.31356
• 单一同位素质量: 354.08518618
• SMILES: n1c(noc1COc1c2c(OCCO2)ccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1COc2c(O1)cccc2OCc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H14N2O6/c1-2-13-17(22-7-6-21-13)14(3-1)23-9-16-19-18(20-26-16)11-4-5-12-15(8-11)25-10-24-12/h1-5,8H,6-7,9-10H2
• InChIKey: JOEVXXFTPJTFEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9665234
• LogD (pH = 7.4): 2.9665234
• Log P: 2.9665234
• 摩尔折射率: 99.2123 cm^3
• 极化性: 34.67215 Å^3
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.14
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4