N-[4-(2,1,3-benzothiadiazol-4-yl)-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanamide

• ChemBase编号: 712041
• 分子式: C19H17FN4O2S
• 平均质量: 384.4272832
• 单一同位素质量: 384.10562502
• SMILES: c1(c2nsnc2ccc1)C1c2c(NC(=O)C1)cc(NC(=O)C(C)C)c(c2)F
• Canonical SMILES: O=C1Nc2cc(NC(=O)C(C)C)c(cc2C(C1)c1cccc2c1nsn2)F
• InChI: InChI=1S/C19H17FN4O2S/c1-9(2)19(26)22-16-8-15-12(6-13(16)20)11(7-17(25)21-15)10-4-3-5-14-18(10)24-27-23-14/h3-6,8-9,11H,7H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: MLZXUVJWIVHRTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,1,3-benzothiadiazol-4-yl)-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanamide
• IUPAC传统名: N-[4-(2,1,3-benzothiadiazol-4-yl)-6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-methylpropanamide
• 别名: N-[4-(2,1,3-benzothiadiazol-4-yl)-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.746166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.705005
• LogD (pH = 7.4): 3.7049868
• Log P: 3.7050054
• 摩尔折射率: 103.5927 cm^3
• 极化性: 38.628822 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.07
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 3