2-[benzyl({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 365731
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: c1(nc(on1)CN(Cc1ccccc1)CCO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OCCN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C25H25N3O2/c29-17-16-28(18-20-10-4-1-5-11-20)19-23-26-25(27-30-23)24(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,24,29H,16-19H2
• InChIKey: VMRFFCXNHSGFLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[benzyl({[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]ethanol
• 别名: 2-(benzyl{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.591745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.040652
• LogD (pH = 7.4): 4.901637
• Log P: 4.937825
• 摩尔折射率: 119.4645 cm^3
• 极化性: 45.492638 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.09
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 9