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

• ChemBase编号: 322781
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN2O3/c1-3-24-19(23)15-8-10-22(11-9-15)12-17-13(2)25-18(21-17)14-4-6-16(20)7-5-14/h4-7,15H,3,8-12H2,1-2H3
• InChIKey: SWBDXMUWAVSVBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6936463
• LogD (pH = 7.4): 3.1503522
• Log P: 3.3421948
• 摩尔折射率: 107.7436 cm^3
• 极化性: 38.357594 Å^3
• 极化表面积: 55.57 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: 3.28
• LOG S: -4.61
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4