N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 607804
• 分子式: C12H12N4O4
• 平均质量: 276.24808
• 单一同位素质量: 276.08585488
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C12H12N4O4/c1-6(10-14-12(18)16-15-10)13-11(17)7-2-3-8-9(4-7)20-5-19-8/h2-4,6H,5H2,1H3,(H,13,17)(H2,14,15,16,18)
• InChIKey: DBDJMZNYBJYADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.38245
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.38050428
• LogD (pH = 7.4): 0.34139934
• Log P: 0.3810305
• 摩尔折射率: 66.9004 cm^3
• 极化性: 25.494879 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.0
• LOG S: -1.67
• 极化表面积: 109.1 Å^2
• 可自由旋转的化学键: 3