1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}imidazolidin-2-one

• ChemBase编号: 658771
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(noc(c1)C)C1N(C(=O)CN2C(=O)NCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)CN1CCNC1=O
• InChI: InChI=1S/C14H20N4O3/c1-10-8-11(16-21-10)12-4-2-3-6-18(12)13(19)9-17-7-5-15-14(17)20/h8,12H,2-7,9H2,1H3,(H,15,20)
• InChIKey: GDWUKEOFECYHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}imidazolidin-2-one
• 别名: 1-{2-[2-(5-methylisoxazol-3-yl)piperidin-1-yl]-2-oxoethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.219845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31356475
• LogD (pH = 7.4): -0.31356424
• Log P: -0.31356364
• 摩尔折射率: 76.1333 cm^3
• 极化性: 28.684217 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.94
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3