N-(2-acetamidophenyl)-2-{[1-(3-hydroxyadamantan-1-yl)ethyl]amino}acetamide

• ChemBase编号: 396797
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)C(NCC(=O)Nc1c(NC(=O)C)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CNC(C12CC3CC(C1)CC(C2)(C3)O)C
• InChI: InChI=1S/C22H31N3O3/c1-14(21-8-16-7-17(9-21)11-22(28,10-16)13-21)23-12-20(27)25-19-6-4-3-5-18(19)24-15(2)26/h3-6,14,16-17,23,28H,7-13H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: IGFMYNLJZJHLMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.327022
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.3874899
• LogD (pH = 7.4): 0.2498275
• Log P: 1.4843745
• 摩尔折射率: 110.2037 cm^3
• 极化性: 42.14998 Å^3
• 极化表面积: 90.46 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: 4
• Log P: 0.9
• LOG S: -2.78
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6