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

• ChemBase编号: 616259
• 分子式: C14H18FN3O4S
• 平均质量: 343.3738232
• 单一同位素质量: 343.10020529
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCS(=O)(=O)N(C)C)F
• InChI: InChI=1S/C14H18FN3O4S/c1-18(2)23(21,22)6-5-16-14(20)11-8-13(19)17-12-4-3-9(15)7-10(11)12/h3-4,7,11H,5-6,8H2,1-2H3,(H,16,20)(H,17,19)
• InChIKey: BNQKNBJNTALNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.779308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.80843437
• LogD (pH = 7.4): -0.80843455
• Log P: -0.80843437
• 摩尔折射率: 83.3762 cm^3
• 极化性: 31.893608 Å^3
• 极化表面积: 95.58 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: -0.04
• LOG S: -2.98
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4