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

• ChemBase编号: 329030
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(nc(on1)CN(C(C)C)CCO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OCCN(C(C)C)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-16(2)24(13-14-25)15-19-22-21(23-26-19)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,20,25H,13-15H2,1-2H3
• InChIKey: RGRHZKWJBVUMPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5336206
• LogD (pH = 7.4): 3.8467607
• Log P: 3.972263
• 摩尔折射率: 104.0193 cm^3
• 极化性: 39.570885 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.42
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7