2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 505523
• 分子式: C17H16Cl2N4O4
• 平均质量: 411.23934
• 单一同位素质量: 410.05486037
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H16Cl2N4O4/c18-12-2-1-3-13(19)10(12)8-14-21-9-11(16(25)22-14)15(24)20-4-5-23-6-7-27-17(23)26/h1-3,9H,4-8H2,(H,20,24)(H,21,22,25)
• InChIKey: LLOCMWLZNAURPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8616295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2471213
• LogD (pH = 7.4): 3.2469783
• Log P: 3.247124
• 摩尔折射率: 99.8926 cm^3
• 极化性: 37.6825 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.99
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 6