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

• ChemBase编号: 845502
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN2O3/c1-12-16(11-21-9-7-14(8-10-21)18(22)23-2)20-17(24-12)13-3-5-15(19)6-4-13/h3-6,14H,7-11H2,1-2H3
• InChIKey: REOCHOTYKSLWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 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): 1.3368382
• LogD (pH = 7.4): 2.7935443
• Log P: 2.9853868
• 摩尔折射率: 102.995 cm^3
• 极化性: 36.519936 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.03
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4