4-(diphenylmethyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 548019
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: c1(nnn(c1)Cc1noc(c1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1onc(c1)Cn1nnc(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H18N4O/c1-15-12-18(22-25-15)13-24-14-19(21-23-24)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-12,14,20H,13H2,1H3
• InChIKey: MQWWZLHECAZBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(diphenylmethyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(diphenylmethyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,3-triazole
• 别名: 4-(diphenylmethyl)-1-[(5-methylisoxazol-3-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.03277
• LogD (pH = 7.4): 4.032782
• Log P: 4.032782
• 摩尔折射率: 107.9834 cm^3
• 极化性: 36.30079 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.33
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5