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

• ChemBase编号: 681865
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N2C(C(=O)OC)CCCC2)onc(c1)CCc1ccccc1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C19H22N2O4/c1-24-19(23)16-9-5-6-12-21(16)18(22)17-13-15(20-25-17)11-10-14-7-3-2-4-8-14/h2-4,7-8,13,16H,5-6,9-12H2,1H3
• InChIKey: JIJKZTIVSBVRED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6522624
• LogD (pH = 7.4): 2.6522632
• Log P: 2.6522632
• 摩尔折射率: 92.9047 cm^3
• 极化性: 35.237442 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.29
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5