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

• ChemBase编号: 475730
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: n1c(N2CCC(Oc3cc(ccc3)C)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C18H22N2O4/c1-3-22-17(21)16-12-23-18(19-16)20-9-7-14(8-10-20)24-15-6-4-5-13(2)11-15/h4-6,11-12,14H,3,7-10H2,1-2H3
• InChIKey: JSOWHNBJYRQGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(3-methylphenoxy)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-(3-methylphenoxy)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[4-(3-methylphenoxy)-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): 3.6191988
• LogD (pH = 7.4): 3.6191988
• Log P: 3.419199
• 摩尔折射率: 90.0966 cm^3
• 极化性: 34.263157 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: 2.88
• LOG S: -4.07
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6