ethyl 2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 361845
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: n1c(N2CCC(CCN3C(=O)CCC3)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C17H25N3O4/c1-2-23-16(22)14-12-24-17(18-14)20-10-6-13(7-11-20)5-9-19-8-3-4-15(19)21/h12-13H,2-11H2,1H3
• InChIKey: QMATZCISFDUCBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-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): 1.7614853
• LogD (pH = 7.4): 1.7614855
• Log P: 1.5614854
• 摩尔折射率: 89.1848 cm^3
• 极化性: 33.80619 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.13
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7