2-(benzyloxy)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 734917
• 分子式: C12H14N4O3
• 平均质量: 262.26456
• 单一同位素质量: 262.10659033
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)COCc1ccccc1
• Canonical SMILES: O=C(NCc1n[nH]c(=O)[nH]1)COCc1ccccc1
• InChI: InChI=1S/C12H14N4O3/c17-11(13-6-10-14-12(18)16-15-10)8-19-7-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,17)(H2,14,15,16,18)
• InChIKey: AQPRACYAQYNUNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.413745
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.115279645
• LogD (pH = 7.4): -0.15179907
• Log P: -0.11479008
• 摩尔折射率: 67.0351 cm^3
• 极化性: 25.689032 Å^3
• 极化表面积: 91.82 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: 4
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.15
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 6