3-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 745347
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: C1(=O)N(CC(=O)N2CC(c3nc(nc(c3)O)C)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CN1CCOC1=O
• InChI: InChI=1S/C15H20N4O4/c1-10-16-12(7-13(20)17-10)11-3-2-4-18(8-11)14(21)9-19-5-6-23-15(19)22/h7,11H,2-6,8-9H2,1H3,(H,16,17,20)
• InChIKey: PKHUGRFKYLQWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62278533
• LogD (pH = 7.4): 0.62278575
• Log P: 0.6227966
• 摩尔折射率: 81.4309 cm^3
• 极化性: 31.097546 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -1.93
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 3