1-benzyl-5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 649103
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(nn(c1CCc1c(onc1C)C)Cc1ccccc1)C1COCC1
• Canonical SMILES: Cc1onc(c1CCc1nc(nn1Cc1ccccc1)C1CCOC1)C
• InChI: InChI=1S/C20H24N4O2/c1-14-18(15(2)26-23-14)8-9-19-21-20(17-10-11-25-13-17)22-24(19)12-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3
• InChIKey: JHGIJPXSOLRWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-benzyl-5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-benzyl-5-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1953404
• LogD (pH = 7.4): 3.1957638
• Log P: 3.1957693
• 摩尔折射率: 112.315 cm^3
• 极化性: 37.494854 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.62
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6