2-[methyl({[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethan-1-ol

• ChemBase编号: 500566
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1c(onc1CCc1ccccc1)CN(CC(c1ccccc1)O)C
• Canonical SMILES: CN(CC(c1ccccc1)O)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-23(14-18(24)17-10-6-3-7-11-17)15-20-21-19(22-25-20)13-12-16-8-4-2-5-9-16/h2-11,18,24H,12-15H2,1H3
• InChIKey: CFJSXRUFALWMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethan-1-ol
• IUPAC传统名: 2-[methyl({[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethanol
• 别名: 2-(methyl{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4826238
• LogD (pH = 7.4): 3.6428473
• Log P: 3.724966
• 摩尔折射率: 99.0662 cm^3
• 极化性: 37.657104 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: 2.6
• LOG S: -3.43
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8