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

• ChemBase编号: 356095
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(C(=O)N2C(C(=O)OC)CCCC2)cc(no1)Cc1ccc(cc1)OC
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1onc(c1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H22N2O5/c1-24-15-8-6-13(7-9-15)11-14-12-17(26-20-14)18(22)21-10-4-3-5-16(21)19(23)25-2/h6-9,12,16H,3-5,10-11H2,1-2H3
• InChIKey: QQOQSPATIZLWNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[(4-methoxyphenyl)methyl]-1,2-oxazole-5-carbonyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{3-[(4-methoxyphenyl)methyl]-1,2-oxazole-5-carbonyl}piperidine-2-carboxylate
• 别名: methyl 1-{[3-(4-methoxybenzyl)-5-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): 2.0500228
• LogD (pH = 7.4): 2.0500233
• Log P: 2.0500233
• 摩尔折射率: 94.7669 cm^3
• 极化性: 36.019096 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.5
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 4