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

• ChemBase编号: 550147
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc(N2CCC(N3C(=O)OCC3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H22N4O3/c1-13-12-17(21-18(20-13)15-4-2-3-5-16(15)24)22-8-6-14(7-9-22)23-10-11-26-19(23)25/h2-5,12,14,24H,6-11H2,1H3
• InChIKey: SFQRXCGAXQNFPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.347666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.618909
• LogD (pH = 7.4): 2.563101
• Log P: 2.7716649
• 摩尔折射率: 108.8248 cm^3
• 极化性: 37.50607 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.7
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3