ethyl 2-[4-(2-chlorophenoxy)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 707401
• 分子式: C17H19ClN2O4
• 平均质量: 350.79676
• 单一同位素质量: 350.10333478
• SMILES: n1c(N2CCC(Oc3c(Cl)cccc3)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C17H19ClN2O4/c1-2-22-16(21)14-11-23-17(19-14)20-9-7-12(8-10-20)24-15-6-4-3-5-13(15)18/h3-6,11-12H,2,7-10H2,1H3
• InChIKey: BQQJCFCXGGYHHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(2-chlorophenoxy)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-(2-chlorophenoxy)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[4-(2-chlorophenoxy)-1-piperidinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7098222
• LogD (pH = 7.4): 3.7098222
• Log P: 3.5098221
• 摩尔折射率: 89.8602 cm^3
• 极化性: 34.43839 Å^3
• 极化表面积: 64.8 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: 2.96
• LOG S: -4.29
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6