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

• ChemBase编号: 818276
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(nc(n1)C)CCn1c(ncc1)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1nccn1CCc1nc(nn1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H21N5O2/c1-3-17-19-7-9-22(17)8-6-18-20-13(2)21-23(18)14-4-5-15-16(12-14)25-11-10-24-15/h4-5,7,9,12H,3,6,8,10-11H2,1-2H3
• InChIKey: HRIMOPNWEGSSMI-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-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(2-ethylimidazol-1-yl)ethyl]-3-methyl-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2119921
• LogD (pH = 7.4): 2.0886145
• Log P: 2.290679
• 摩尔折射率: 94.7337 cm^3
• 极化性: 36.133125 Å^3
• 极化表面积: 66.99 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: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.76
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5