ethyl 4-(2-phenoxyethyl)-1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 498610
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: C1(C(=O)N2CCC(C(=O)OCC)(CC2)CCOc2ccccc2)ON=C(C1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C23H32N2O5/c1-4-28-22(27)23(12-15-29-18-8-6-5-7-9-18)10-13-25(14-11-23)21(26)20-16-19(17(2)3)24-30-20/h5-9,17,20H,4,10-16H2,1-3H3
• InChIKey: ZDPMPXJEHPXHSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Log P: 3.479802
• 摩尔折射率: 112.4762 cm^3
• 极化性: 44.269596 Å^3
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.382844
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4745688
• LogD (pH = 7.4): 3.4797356

Provided by Chembridge

• Log P: 4.28
• LOG S: -3.16
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0