ethyl 4-[3-(diphenylmethyl)-1,2-oxazole-5-amido]piperidine-1-carboxylate

• ChemBase编号: 475319
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1onc(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-2-31-25(30)28-15-13-20(14-16-28)26-24(29)22-17-21(27-32-22)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20,23H,2,13-16H2,1H3,(H,26,29)
• InChIKey: CYRNQBKTPXJGEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(diphenylmethyl)-1,2-oxazole-5-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(diphenylmethyl)-1,2-oxazole-5-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[3-(diphenylmethyl)-5-isoxazolyl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.5311775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.204408
• LogD (pH = 7.4): 3.20438
• Log P: 3.2044084
• 摩尔折射率: 121.43 cm^3
• 极化性: 46.010544 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -7.55
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5