7-fluoro-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 783909
• 分子式: C16H18FN3O5S
• 平均质量: 383.3946232
• 单一同位素质量: 383.09511991
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1c2c([nH]c(=O)c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H18FN3O5S/c1-26(23,24)20-4-5-25-11(9-20)8-18-16(22)13-7-15(21)19-14-6-10(17)2-3-12(13)14/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,18,22)(H,19,21)
• InChIKey: LQRVTQFWEBNICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.957562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7704911
• LogD (pH = 7.4): -0.7704919
• Log P: -0.77049077
• 摩尔折射率: 92.8497 cm^3
• 极化性: 35.394047 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.12
• 极化表面积: 108.57 Å^2
• 可自由旋转的化学键: 3