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

• ChemBase编号: 505018
• 分子式: C18H16N2O5
• 平均质量: 340.33004
• 单一同位素质量: 340.10592162
• SMILES: n1c(noc1COc1c2c(OCCO2)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)COc1cccc2c1OCCO2
• InChI: InChI=1S/C18H16N2O5/c1-21-13-7-5-12(6-8-13)18-19-16(25-20-18)11-24-15-4-2-3-14-17(15)23-10-9-22-14/h2-8H,9-11H2,1H3
• InChIKey: NIZNOEGWWZVXAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.52
• LOG S: -4.69
• 极化表面积: 75.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 99.9086 cm^3
• 极化性: 34.678226 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0833406
• LogD (pH = 7.4): 3.0833406
• Log P: 3.0833406