2-(5-methyl-1,2-oxazol-3-yl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidine

• ChemBase编号: 744233
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCCC1c1noc(c1)C)C
• InChI: InChI=1S/C17H23N3O3/c1-11(2)8-13-10-16(23-18-13)17(21)20-7-5-4-6-15(20)14-9-12(3)22-19-14/h9-11,15H,4-8H2,1-3H3
• InChIKey: WDRZVHULPCSYKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5516508
• LogD (pH = 7.4): 2.5516527
• Log P: 2.5516527
• 摩尔折射率: 87.1867 cm^3
• 极化性: 32.311916 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.25
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4