methyl 5-methyl-4-{[4-methyl-2,5-dioxo-4-(piperidin-4-yl)imidazolidin-1-yl]methyl}-1,2-oxazole-3-carboxylate

• ChemBase编号: 481201
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)Cc1c(noc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1CN1C(=O)NC(C1=O)(C)C1CCNCC1)C
• InChI: InChI=1S/C16H22N4O5/c1-9-11(12(19-25-9)13(21)24-3)8-20-14(22)16(2,18-15(20)23)10-4-6-17-7-5-10/h10,17H,4-8H2,1-3H3,(H,18,23)
• InChIKey: DTYCTHQZARAQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-methyl-4-{[4-methyl-2,5-dioxo-4-(piperidin-4-yl)imidazolidin-1-yl]methyl}-1,2-oxazole-3-carboxylate
• IUPAC传统名: methyl 5-methyl-4-{[4-methyl-2,5-dioxo-4-(piperidin-4-yl)imidazolidin-1-yl]methyl}-1,2-oxazole-3-carboxylate
• 别名: methyl 5-methyl-4-[(4-methyl-2,5-dioxo-4-piperidin-4-ylimidazolidin-1-yl)methyl]isoxazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.95683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0206442
• LogD (pH = 7.4): -2.3503497
• Log P: -0.19818176
• 摩尔折射率: 88.2334 cm^3
• 极化性: 33.57106 Å^3
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.06
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 5