2-(benzyloxy)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 494686
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)COCc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)COCc1ccccc1
• InChI: InChI=1S/C16H22N4O2/c1-13(2)20-12-17-18-15(20)9-19(3)16(21)11-22-10-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3
• InChIKey: MQIYNWQTUHKYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(benzyloxy)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(benzyloxy)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.767632
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68308
• LogD (pH = 7.4): 0.6831909
• Log P: 0.6831923
• 摩尔折射率: 86.5 cm^3
• 极化性: 32.410496 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.94
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7