methyl 1-[5-(4-acetylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 510812
• 分子式: C20H22N2O6
• 平均质量: 386.39848
• 单一同位素质量: 386.14778643
• SMILES: c1(C(=O)N2C(C(=O)OC)CCCC2)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H22N2O6/c1-13(23)14-6-8-15(9-7-14)27-12-16-11-17(21-28-16)19(24)22-10-4-3-5-18(22)20(25)26-2/h6-9,11,18H,3-5,10,12H2,1-2H3
• InChIKey: DWKNJBSYDPJBAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7522843
• LogD (pH = 7.4): 1.7522843
• Log P: 1.7522843
• 摩尔折射率: 100.0969 cm^3
• 极化性: 38.02717 Å^3
• 极化表面积: 98.94 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: 7
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.3
• 极化表面积: 98.94 Å^2
• 可自由旋转的化学键: 6