2-[(adamantan-1-ylmethyl)({[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 552066
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: n1c(onc1COc1ccccc1)CN(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C23H31N3O3/c27-7-6-26(16-23-11-17-8-18(12-23)10-19(9-17)13-23)14-22-24-21(25-29-22)15-28-20-4-2-1-3-5-20/h1-5,17-19,27H,6-16H2
• InChIKey: UWFFQSXZCXWAAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8097076
• LogD (pH = 7.4): 3.3678582
• Log P: 3.6314516
• 摩尔折射率: 111.6071 cm^3
• 极化性: 43.290356 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 3.78
• LOG S: -2.88
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 9