N-(2,1,3-benzothiadiazol-5-ylmethyl)-7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 543469
• 分子式: C17H13FN4O2S
• 平均质量: 356.3741232
• 单一同位素质量: 356.0743249
• SMILES: c12NC(=O)CC(c1ccc(c2)F)C(=O)NCc1cc2c(nsn2)cc1
• Canonical SMILES: O=C1Nc2cc(F)ccc2C(C1)C(=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H13FN4O2S/c18-10-2-3-11-12(7-16(23)20-14(11)6-10)17(24)19-8-9-1-4-13-15(5-9)22-25-21-13/h1-6,12H,7-8H2,(H,19,24)(H,20,23)
• InChIKey: MFPVUQSVHNXSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.166108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1669009
• LogD (pH = 7.4): 2.1669002
• Log P: 2.1669009
• 摩尔折射率: 92.4561 cm^3
• 极化性: 34.974033 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: 1.76
• LOG S: -3.3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 3