N-[(2,5-dimethylphenyl)methyl]-2-(3-hydroxyadamantan-1-yl)acetamide

• ChemBase编号: 645708
• 分子式: C21H29NO2
• 平均质量: 327.46046
• 单一同位素质量: 327.21982917
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)CC(=O)NCc1c(ccc(c1)C)C
• Canonical SMILES: O=C(CC12CC3CC(C1)CC(C2)(C3)O)NCc1cc(C)ccc1C
• InChI: InChI=1S/C21H29NO2/c1-14-3-4-15(2)18(5-14)12-22-19(23)11-20-7-16-6-17(8-20)10-21(24,9-16)13-20/h3-5,16-17,24H,6-13H2,1-2H3,(H,22,23)
• InChIKey: YBGQGLGFRRMFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)methyl]-2-(3-hydroxyadamantan-1-yl)acetamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)methyl]-2-(3-hydroxyadamantan-1-yl)acetamide
• 别名: N-(2,5-dimethylbenzyl)-2-(3-hydroxy-1-adamantyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.900439
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1652522
• LogD (pH = 7.4): 3.1652527
• Log P: 3.1652527
• 摩尔折射率: 96.0335 cm^3
• 极化性: 37.43714 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.31
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4