5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole

• ChemBase编号: 857932
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: c1(c2nc(no2)CCOC)nnn(c1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: COCCc1noc(n1)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H17N5O4/c1-22-7-6-15-17-16(25-19-15)12-9-21(20-18-12)8-11-10-23-13-4-2-3-5-14(13)24-11/h2-5,9,11H,6-8,10H2,1H3
• InChIKey: REIVYFLTIWEHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazol-4-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-3-(2-methoxyethyl)-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): 1.8344147
• LogD (pH = 7.4): 1.8344148
• Log P: 1.8344148
• 摩尔折射率: 109.1579 cm^3
• 极化性: 33.566914 Å^3
• 极化表面积: 97.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.51
• 极化表面积: 97.32 Å^2
• 可自由旋转的化学键: 6