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

• ChemBase编号: 423440
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c21-18(26)13-24-10-8-22-19(24)15-7-4-9-25(12-15)20(27)16-11-17(28-23-16)14-5-2-1-3-6-14/h1-3,5-6,8,10-11,15H,4,7,9,12-13H2,(H2,21,26)
• InChIKey: ZOKKGVBVDLRUOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.198862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28430104
• LogD (pH = 7.4): 0.88915515
• Log P: 0.9137816
• 摩尔折射率: 102.8547 cm^3
• 极化性: 39.89681 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: -0.92
• LOG S: -2.49
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 5