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

• ChemBase编号: 517053
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: n1c(N2CCC(Oc3c(OC)cccc3)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)Oc1ccccc1OC
• InChI: InChI=1S/C18H22N2O5/c1-3-23-17(21)14-12-24-18(19-14)20-10-8-13(9-11-20)25-16-7-5-4-6-15(16)22-2/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: ZZXVHLBNDHRSPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9481063
• LogD (pH = 7.4): 2.9481063
• Log P: 2.7481062
• 摩尔折射率: 91.5186 cm^3
• 极化性: 35.04694 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.64
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7