(2R)-2-cyclohexyl-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-hydroxyacetamide

• ChemBase编号: 390752
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: n1cn(c(c1C)C)CCNC(=O)[C@@H](C1CCCCC1)O
• Canonical SMILES: O[C@@H](C(=O)NCCn1cnc(c1C)C)C1CCCCC1
• InChI: InChI=1S/C15H25N3O2/c1-11-12(2)18(10-17-11)9-8-16-15(20)14(19)13-6-4-3-5-7-13/h10,13-14,19H,3-9H2,1-2H3,(H,16,20)/t14-/m1/s1
• InChIKey: FFZVKPYEZGVYPH-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-hydroxyacetamide
• IUPAC传统名: (2R)-2-cyclohexyl-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-hydroxyacetamide
• 别名: (2R)-2-cyclohexyl-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-hydroxyacetamide

理论计算性质

JChem

• Log P: 0.94023764
• 摩尔折射率: 78.2368 cm^3
• 极化性: 30.195501 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
• Acid pKa: 12.937312
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.022382412
• LogD (pH = 7.4): 0.77497166

Provided by Chembridge

• Log P: 1.83
• LOG S: -2.8
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2