2-(adamantan-1-yl)-N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]acetamide

• ChemBase编号: 845946
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(n(ccn1)C)C(CNC(=O)CC12CC3CC(C1)CC(C2)C3)O
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCC(c1nccn1C)O
• InChI: InChI=1S/C18H27N3O2/c1-21-3-2-19-17(21)15(22)11-20-16(23)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h2-3,12-15,22H,4-11H2,1H3,(H,20,23)
• InChIKey: XLAHSYBNAXXGHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]acetamide
• 别名: 2-(1-adamantyl)-N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.191877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.80233824
• LogD (pH = 7.4): 1.1462243
• Log P: 1.1538439
• 摩尔折射率: 87.4851 cm^3
• 极化性: 34.332676 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.62
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5