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

• ChemBase编号: 539904
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nc(cc(n1)C)NCCN1C(=O)OCC1)c1c(O)cccc1
• Canonical SMILES: O=C1OCCN1CCNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H18N4O3/c1-11-10-14(17-6-7-20-8-9-23-16(20)22)19-15(18-11)12-4-2-3-5-13(12)21/h2-5,10,21H,6-9H2,1H3,(H,17,18,19)
• InChIKey: BKJZXKZSUXPOHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.357983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8851571
• LogD (pH = 7.4): 1.8792579
• Log P: 2.0623221
• 摩尔折射率: 97.158 cm^3
• 极化性: 32.717087 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -1.26
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5