N-[1-(3-hydroxyadamantan-1-yl)ethyl]-2-(1H-imidazol-1-yl)acetamide

• ChemBase编号: 707889
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)C(NC(=O)Cn1cncc1)C
• Canonical SMILES: O=C(NC(C12CC3CC(C1)CC(C2)(C3)O)C)Cn1cncc1
• InChI: InChI=1S/C17H25N3O2/c1-12(19-15(21)9-20-3-2-18-11-20)16-5-13-4-14(6-16)8-17(22,7-13)10-16/h2-3,11-14,22H,4-10H2,1H3,(H,19,21)
• InChIKey: FAEGBUCHZGKDDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-hydroxyadamantan-1-yl)ethyl]-2-(1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[1-(3-hydroxyadamantan-1-yl)ethyl]-2-(imidazol-1-yl)acetamide
• 别名: N-[1-(3-hydroxy-1-adamantyl)ethyl]-2-(1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.632249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.023392286
• LogD (pH = 7.4): 0.44104192
• Log P: 0.500426
• 摩尔折射率: 82.9984 cm^3
• 极化性: 32.57652 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.12
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4