2-(5-methyl-1,2-oxazol-3-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 860217
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCCC2)noc(c1)c1ccccc1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H19N3O3/c1-13-11-15(20-24-13)17-9-5-6-10-22(17)19(23)16-12-18(25-21-16)14-7-3-2-4-8-14/h2-4,7-8,11-12,17H,5-6,9-10H2,1H3
• InChIKey: BMWUDIXQOXSEEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0212336
• LogD (pH = 7.4): 3.0212345
• Log P: 3.0212345
• 摩尔折射率: 93.5829 cm^3
• 极化性: 35.928055 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.6
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3