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

• ChemBase编号: 381276
• 分子式: C21H26N2O6
• 平均质量: 402.44094
• 单一同位素质量: 402.17908656
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)noc(c1)COc1c(cc(cc1)C)OC
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1noc(c1)COc1ccc(cc1OC)C
• InChI: InChI=1S/C21H26N2O6/c1-4-27-21(25)17-7-5-6-10-23(17)20(24)16-12-15(29-22-16)13-28-18-9-8-14(2)11-19(18)26-3/h8-9,11-12,17H,4-7,10,13H2,1-3H3
• InChIKey: FUEPGJCPXBQDCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9071949
• LogD (pH = 7.4): 2.9071949
• Log P: 2.9071949
• 摩尔折射率: 105.9471 cm^3
• 极化性: 40.39843 Å^3
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.47
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 5