1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(1H-imidazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 616796
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1cc2c(OCCO2)cc1)C(n1cncc1)C
• Canonical SMILES: CC(c1nc(nn1c1ccc2c(c1)OCCO2)Cn1cncn1)n1cncc1
• InChI: InChI=1S/C18H18N8O2/c1-13(24-5-4-19-11-24)18-22-17(9-25-12-20-10-21-25)23-26(18)14-2-3-15-16(8-14)28-7-6-27-15/h2-5,8,10-13H,6-7,9H2,1H3
• InChIKey: RXSPVMHAFKFWJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(1H-imidazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(imidazol-1-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(1H-imidazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.37376726
• LogD (pH = 7.4): 0.9450035
• Log P: 1.0086248
• 摩尔折射率: 113.037 cm^3
• 极化性: 38.16395 Å^3
• 极化表面积: 97.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.49
• 极化表面积: 97.7 Å^2
• 可自由旋转的化学键: 5