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

• ChemBase编号: 714753
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: n1c(onc1Cc1ccccc1)CN(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c27-7-6-26(16-23-12-18-8-19(13-23)10-20(9-18)14-23)15-22-24-21(25-28-22)11-17-4-2-1-3-5-17/h1-5,18-20,27H,6-16H2
• InChIKey: VYCIYFJKEVSNIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(adamantan-1-ylmethyl)[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]amino]ethan-1-ol
• IUPAC传统名: 2-[(adamantan-1-ylmethyl)[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]amino]ethanol
• 别名: 2-{(1-adamantylmethyl)[(3-benzyl-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): 2.0777283
• LogD (pH = 7.4): 3.6616526
• Log P: 3.9494295
• 摩尔折射率: 110.3669 cm^3
• 极化性: 42.528515 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -3.2
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8