2-[2-(benzyloxy)phenyl]-N-(4H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 482561
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1(cnnc1)NC(=O)Cc1c(OCc2ccccc2)cccc1
• Canonical SMILES: O=C(Cc1ccccc1OCc1ccccc1)Nn1cnnc1
• InChI: InChI=1S/C17H16N4O2/c22-17(20-21-12-18-19-13-21)10-15-8-4-5-9-16(15)23-11-14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,20,22)
• InChIKey: HTZOYAAYOGHVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(benzyloxy)phenyl]-N-(4H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: 2-[2-(benzyloxy)phenyl]-N-(1,2,4-triazol-4-yl)acetamide
• 别名: 2-[2-(benzyloxy)phenyl]-N-4H-1,2,4-triazol-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.778105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0368544
• LogD (pH = 7.4): 1.036891
• Log P: 1.0368931
• 摩尔折射率: 89.3033 cm^3
• 极化性: 32.84857 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.92
• LOG S: -3.09
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6