ethyl 1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 429143
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)noc(c1)COc1cc(c(cc1)C)C
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H26N2O5/c1-4-26-21(25)19-7-5-6-10-23(19)20(24)18-12-17(28-22-18)13-27-16-9-8-14(2)15(3)11-16/h8-9,11-12,19H,4-7,10,13H2,1-3H3
• InChIKey: UHTUNUJSEXSZNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5782874
• LogD (pH = 7.4): 3.5782874
• Log P: 3.5782874
• 摩尔折射率: 104.5251 cm^3
• 极化性: 39.61039 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: 3.69
• LOG S: -5.04
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5