1-(2H-1,3-benzodioxol-5-yl)-5-[2-(1,2-oxazolidin-2-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 541528
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCN1OCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cc1)CCc1nn(c(n1)CCN1CCCO1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O3/c1-2-5-17(6-3-1)7-10-21-23-22(11-13-25-12-4-14-29-25)26(24-21)18-8-9-19-20(15-18)28-16-27-19/h1-3,5-6,8-9,15H,4,7,10-14,16H2
• InChIKey: LSUJFZGLOIBZKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-5-[2-(1,2-oxazolidin-2-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-5-[2-(1,2-oxazolidin-2-yl)ethyl]-3-(2-phenylethyl)-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-yl)-5-(2-isoxazolidin-2-ylethyl)-3-(2-phenylethyl)-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): 3.6642873
• LogD (pH = 7.4): 3.664489
• Log P: 3.6644914
• 摩尔折射率: 109.7257 cm^3
• 极化性: 42.722908 Å^3
• 极化表面积: 61.64 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: 3.35
• LOG S: -4.92
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 7