ethyl 1-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 331323
• 分子式: C24H26N2O6
• 平均质量: 438.47304
• 单一同位素质量: 438.17908656
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1noc(c1)COc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C24H26N2O6/c1-3-30-24(28)16-10-12-26(13-11-16)23(27)20-14-17(32-25-20)15-31-22-9-8-21(29-2)18-6-4-5-7-19(18)22/h4-9,14,16H,3,10-13,15H2,1-2H3
• InChIKey: UYVBSDGNSBVXOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9160552
• LogD (pH = 7.4): 2.9160552
• Log P: 2.9160552
• 摩尔折射率: 117.7661 cm^3
• 极化性: 46.06977 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: 2.63
• LOG S: -5.41
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 5