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

• ChemBase编号: 720705
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: c1(nc(c(o1)C)CN(CC12CC3CC(C1)CC(C2)C3)CCO)c1c(OCC)cccc1
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1nc(oc1C)c1ccccc1OCC
• InChI: InChI=1S/C26H36N2O3/c1-3-30-24-7-5-4-6-22(24)25-27-23(18(2)31-25)16-28(8-9-29)17-26-13-19-10-20(14-26)12-21(11-19)15-26/h4-7,19-21,29H,3,8-17H2,1-2H3
• InChIKey: NYWGZFZYPJRGKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4490461
• LogD (pH = 7.4): 3.2231414
• Log P: 4.097262
• 摩尔折射率: 132.7278 cm^3
• 极化性: 48.45393 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.72
• LOG S: -4.14
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7