4-hydroxy-2-(3-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 767133
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: n1c(c(C(=O)NCCN2C(=O)OCC2)cnc1c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C17H18N4O4/c1-11-3-2-4-12(9-11)14-19-10-13(16(23)20-14)15(22)18-5-6-21-7-8-25-17(21)24/h2-4,9-10H,5-8H2,1H3,(H,18,22)(H,19,20,23)
• InChIKey: PNKFTLIWGQPTJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(3-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(3-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(3-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.791436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6557732
• LogD (pH = 7.4): 2.6556056
• Log P: 2.6557767
• 摩尔折射率: 101.389 cm^3
• 极化性: 34.45473 Å^3
• 极化表面积: 104.65 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: 6
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.94
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 5