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

• ChemBase编号: 495727
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(noc1CN(CC12CC3CC(C1)CC(C2)C3)CCO)c1ncccc1
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C21H28N4O2/c26-6-5-25(13-19-23-20(24-27-19)18-3-1-2-4-22-18)14-21-10-15-7-16(11-21)9-17(8-15)12-21/h1-4,15-17,26H,5-14H2
• InChIKey: WYGYITRUPMHVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(adamantan-1-ylmethyl)({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(adamantan-1-ylmethyl)({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]ethanol
• 别名: 2-((1-adamantylmethyl){[3-(2-pyridinyl)-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): 0.80895185
• LogD (pH = 7.4): 2.5578058
• Log P: 3.1399977
• 摩尔折射率: 113.9028 cm^3
• 极化性: 40.570248 Å^3
• 极化表面积: 75.28 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: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.63
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7