ethyl 4-{3-[(3-methoxyphenyl)methyl]-1,2-oxazole-5-amido}piperidine-1-carboxylate

• ChemBase编号: 445261
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(C(=O)NC2CCN(C(=O)OCC)CC2)cc(no1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1onc(c1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H25N3O5/c1-3-27-20(25)23-9-7-15(8-10-23)21-19(24)18-13-16(22-28-18)11-14-5-4-6-17(12-14)26-2/h4-6,12-13,15H,3,7-11H2,1-2H3,(H,21,24)
• InChIKey: ZGFGCKGRNLIPQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.566069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3699462
• LogD (pH = 7.4): 1.3699207
• Log P: 1.369947
• 摩尔折射率: 103.2237 cm^3
• 极化性: 39.00574 Å^3
• 极化表面积: 93.9 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: 1
• Log P: 2.24
• LOG S: -5.57
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 4