2-(3-hydroxyadamantan-1-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 737439
• 分子式: C21H26F3NO2
• 平均质量: 381.4318496
• 单一同位素质量: 381.19156374
• SMILES: C(c1c(CCNC(=O)CC23CC4(CC(C3)CC(C2)C4)O)cccc1)(F)(F)F
• Canonical SMILES: O=C(CC12CC3CC(C1)CC(C2)(C3)O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H26F3NO2/c22-21(23,24)17-4-2-1-3-16(17)5-6-25-18(26)12-19-8-14-7-15(9-19)11-20(27,10-14)13-19/h1-4,14-15,27H,5-13H2,(H,25,26)
• InChIKey: IMHOASDEWTXQEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyadamantan-1-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(3-hydroxyadamantan-1-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-(3-hydroxy-1-adamantyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.33434
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.304919
• LogD (pH = 7.4): 3.3049195
• Log P: 3.3049197
• 摩尔折射率: 96.6798 cm^3
• 极化性: 36.787834 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.73
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6