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

• ChemBase编号: 413802
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1c(noc1CN(CC12CC3CC(C1)CC(C2)C3)CCO)c1ccccc1
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c26-7-6-25(14-20-23-21(24-27-20)19-4-2-1-3-5-19)15-22-11-16-8-17(12-22)10-18(9-16)13-22/h1-5,16-18,26H,6-15H2
• InChIKey: HBLASUFMXVYJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(adamantan-1-ylmethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]ethan-1-ol
• IUPAC传统名: 2-[(adamantan-1-ylmethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]ethanol
• 别名: 2-{(1-adamantylmethyl)[(3-phenyl-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): 1.6438377
• LogD (pH = 7.4): 3.3952496
• Log P: 3.986652
• 摩尔折射率: 116.4317 cm^3
• 极化性: 41.45524 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: 4.19
• LOG S: -3.09
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7