ethyl 4-({[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 593674
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(cc(no1)CNC1CCN(C(=O)OCC)CC1)c1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1noc(c1)c1ccccc1Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-2-24-18(23)22-9-7-13(8-10-22)20-12-14-11-17(25-21-14)15-5-3-4-6-16(15)19/h3-6,11,13,20H,2,7-10,12H2,1H3
• InChIKey: HSZOVJBBIIENGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({[5-(2-chlorophenyl)isoxazol-3-yl]methyl}amino)piperidine-1-carboxylate

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.34
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.30419657
• LogD (pH = 7.4): 1.4094703
• Log P: 2.3786826
• 摩尔折射率: 96.1388 cm^3
• 极化性: 38.422844 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3