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

• ChemBase编号: 492052
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: n1c(coc1C)CN(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1coc(n1)C
• InChI: InChI=1S/C18H28N2O2/c1-13-19-17(11-22-13)10-20(2-3-21)12-18-7-14-4-15(8-18)6-16(5-14)9-18/h11,14-16,21H,2-10,12H2,1H3
• InChIKey: MHPCPALOGLOCCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3722012
• LogD (pH = 7.4): 1.3294386
• Log P: 1.7968582
• 摩尔折射率: 85.7054 cm^3
• 极化性: 33.810017 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.05
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6