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

• ChemBase编号: 391813
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(on1)CN(CC12CC3CC(C1)CC(C2)C3)CCO)c1nccnc1
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C20H27N5O2/c26-4-3-25(12-18-23-19(24-27-18)17-11-21-1-2-22-17)13-20-8-14-5-15(9-20)7-16(6-14)10-20/h1-2,11,14-16,26H,3-10,12-13H2
• InChIKey: BZZTZTYIKAUPDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592363
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42178252
• LogD (pH = 7.4): 1.3263994
• Log P: 1.9062307
• 摩尔折射率: 111.7459 cm^3
• 极化性: 39.691383 Å^3
• 极化表面积: 88.17 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: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -1.99
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 7