2-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 759487
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H15N3O4/c19-13-9-11(10-3-1-2-4-12(10)17-13)14(20)16-5-6-18-7-8-22-15(18)21/h1-4,9H,5-8H2,(H,16,20)(H,17,19)
• InChIKey: WYNNRFODSDTIJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.367353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19826776
• LogD (pH = 7.4): 0.19826761
• Log P: 0.19826806
• 摩尔折射率: 79.9422 cm^3
• 极化性: 29.64521 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.52
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 4