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

• ChemBase编号: 357519
• 分子式: C22H28ClN3O2
• 平均质量: 401.92962
• 单一同位素质量: 401.18700483
• SMILES: n1c(noc1CN(CC12CC3CC(C1)CC(C2)C3)CCO)c1cc(Cl)ccc1
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H28ClN3O2/c23-19-3-1-2-18(9-19)21-24-20(28-25-21)13-26(4-5-27)14-22-10-15-6-16(11-22)8-17(7-15)12-22/h1-3,9,15-17,27H,4-8,10-14H2
• InChIKey: APXVCYBPPALTFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.208297
• LogD (pH = 7.4): 3.959651
• Log P: 4.55084
• 摩尔折射率: 121.2365 cm^3
• 极化性: 43.323017 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.9
• LOG S: -3.8
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7