ethyl 3-[(3-methoxyphenyl)methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 505256
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3cc(OC)ccc3)CCC2)noc(c1)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1noc(c1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H26N2O5/c1-4-27-20(25)21(13-16-7-5-8-17(12-16)26-3)9-6-10-23(14-21)19(24)18-11-15(2)28-22-18/h5,7-8,11-12H,4,6,9-10,13-14H2,1-3H3
• InChIKey: QFGMISPDQOZLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-[(5-methyl-3-isoxazolyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.929631
• LogD (pH = 7.4): 2.929631
• Log P: 2.929631
• 摩尔折射率: 104.5553 cm^3
• 极化性: 39.687332 Å^3
• 极化表面积: 81.87 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: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.13
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 4