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

• ChemBase编号: 654142
• 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)CN1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN2O3/c1-3-24-19(23)15-5-4-10-22(11-15)12-17-13(2)25-18(21-17)14-6-8-16(20)9-7-14/h6-9,15H,3-5,10-12H2,1-2H3
• InChIKey: REMHTYDWROXCSM-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-3-carboxylate
• IUPAC传统名: ethyl 1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4718083
• LogD (pH = 7.4): 3.1233916
• Log P: 3.4981022
• 摩尔折射率: 107.5896 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: 4.07
• LOG S: -4.39
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4