6-fluoro-4-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 601898
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: C1(C(=O)N2CCC(N3C(=O)OCC3)CC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C(C1CC(=O)Nc2c1cc(F)cc2)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C18H20FN3O4/c19-11-1-2-15-13(9-11)14(10-16(23)20-15)17(24)21-5-3-12(4-6-21)22-7-8-26-18(22)25/h1-2,9,12,14H,3-8,10H2,(H,20,23)
• InChIKey: CCQCWUORLANSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[4-(2-oxo-1,3-oxazolidin-3-yl)-1-piperidinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22394145
• LogD (pH = 7.4): 0.22394136
• Log P: 0.22394148
• 摩尔折射率: 91.6347 cm^3
• 极化性: 34.354794 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.43
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2