1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methoxyethoxy)methyl]-3-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 395856
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: n1(nc(nc1COCCOC)C(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: COCCOCc1nc(nn1c1ccc2c(c1)OCCO2)C(C)C
• InChI: InChI=1S/C17H23N3O4/c1-12(2)17-18-16(11-22-7-6-21-3)20(19-17)13-4-5-14-15(10-13)24-9-8-23-14/h4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: QBIYMOIOHCDNLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methoxyethoxy)methyl]-3-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isopropyl-5-[(2-methoxyethoxy)methyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isopropyl-5-[(2-methoxyethoxy)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.316031
• LogD (pH = 7.4): 2.316037
• Log P: 2.3160372
• 摩尔折射率: 90.3146 cm^3
• 极化性: 35.039566 Å^3
• 极化表面积: 67.63 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: 6
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.82
• 极化表面积: 67.63 Å^2
• 可自由旋转的化学键: 7