2-{2-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 747311
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)c1nccn1CC(=O)N)C
• InChI: InChI=1S/C17H23N5O3/c1-3-13-15(11(2)25-20-13)17(24)22-7-4-5-12(9-22)16-19-6-8-21(16)10-14(18)23/h6,8,12H,3-5,7,9-10H2,1-2H3,(H2,18,23)
• InChIKey: HKAZLROBORYTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.072052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63731545
• LogD (pH = 7.4): -0.032454424
• Log P: -0.007827916
• 摩尔折射率: 92.5811 cm^3
• 极化性: 34.383274 Å^3
• 极化表面积: 107.25 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: 5
• 质子供体: 1
• Log P: -1.37
• LOG S: -1.86
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 5