3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 743069
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(c2nc(no2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H24N4O3/c1-14(2)11-19-22-20(28-24-19)16-9-6-10-25(13-16)21(26)17-12-18(27-23-17)15-7-4-3-5-8-15/h3-5,7-8,12,14,16H,6,9-11,13H2,1-2H3
• InChIKey: IIXMJQNPUCOXMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 3-(3-isobutyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-3-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.886513
• LogD (pH = 7.4): 3.886513
• Log P: 3.886513
• 摩尔折射率: 106.1134 cm^3
• 极化性: 40.582294 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.43
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5