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

• ChemBase编号: 543155
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(Cc1onc(n1)Cc1ccc(c(c1)OC)OC)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-26-18-9-8-17(12-19(18)27-2)13-20-22-21(28-23-20)15-24(10-11-25)14-16-6-4-3-5-7-16/h3-9,12,25H,10-11,13-15H2,1-2H3
• InChIKey: HFJQNVWKIXMOII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9436485
• LogD (pH = 7.4): 2.814637
• Log P: 2.8518481
• 摩尔折射率: 107.7214 cm^3
• 极化性: 40.935284 Å^3
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.13
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 8