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

• ChemBase编号: 346035
• 分子式: C15H16FN3O4
• 平均质量: 321.3036432
• 单一同位素质量: 321.11248423
• SMILES: C1(=O)N(CCNC(=O)C2c3c(NC(=O)C2)ccc(c3)F)CCO1
• Canonical SMILES: Fc1cc2C(CC(=O)Nc2cc1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C15H16FN3O4/c16-9-1-2-12-10(7-9)11(8-13(20)18-12)14(21)17-3-4-19-5-6-23-15(19)22/h1-2,7,11H,3-6,8H2,(H,17,21)(H,18,20)
• InChIKey: ULYRNDUUFYYIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.810058
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.007896201
• LogD (pH = 7.4): -0.007896352
• Log P: -0.007896193
• 摩尔折射率: 79.306 cm^3
• 极化性: 29.598581 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: -0.26
• LOG S: -2.63
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4