N-[(4-acetamidophenyl)methyl]-2-[(3-hydroxyadamantan-1-yl)amino]acetamide

• ChemBase编号: 502192
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)NCC(=O)NCc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)NC(=O)C)CNC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C21H29N3O3/c1-14(25)24-18-4-2-15(3-5-18)11-22-19(26)12-23-20-7-16-6-17(8-20)10-21(27,9-16)13-20/h2-5,16-17,23,27H,6-13H2,1H3,(H,22,26)(H,24,25)
• InChIKey: VOKCRKHQTWHBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-acetamidophenyl)methyl]-2-[(3-hydroxyadamantan-1-yl)amino]acetamide
• IUPAC传统名: N-[(4-acetamidophenyl)methyl]-2-[(3-hydroxyadamantan-1-yl)amino]acetamide
• 别名: N-[4-(acetylamino)benzyl]-2-[(3-hydroxy-1-adamantyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.163838
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.6805167
• LogD (pH = 7.4): -1.2247818
• Log P: 0.36742696
• 摩尔折射率: 104.2278 cm^3
• 极化性: 40.317955 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: 0.97
• LOG S: -2.73
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6