1-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1,2-oxazol-3-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 629268
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: c1(nc(nn1Cc1cc2c(OCO2)cc1)C1COCC1)c1nocc1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)c1nocc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N4O4/c1-2-14-15(24-10-23-14)7-11(1)8-21-17(13-4-6-25-20-13)18-16(19-21)12-3-5-22-9-12/h1-2,4,6-7,12H,3,5,8-10H2
• InChIKey: CWPPGAFJPFPFCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1,2-oxazol-3-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1,2-oxazol-3-yl)-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-5-isoxazol-3-yl-3-(tetrahydrofuran-3-yl)-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): 2.529709
• LogD (pH = 7.4): 2.5297112
• Log P: 2.5297112
• 摩尔折射率: 109.3067 cm^3
• 极化性: 33.659176 Å^3
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.63
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 4