6-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 837257
• 分子式: C17H16FN3O2S
• 平均质量: 345.3912432
• 单一同位素质量: 345.09472599
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H16FN3O2S/c1-10-15(24-9-19-10)5-6-21(2)17(23)13-8-16(22)20-14-4-3-11(18)7-12(13)14/h3-4,7-9H,5-6H2,1-2H3,(H,20,22)
• InChIKey: CQOLPPAZBGDYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.561483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8067495
• LogD (pH = 7.4): 1.8070732
• Log P: 1.8070776
• 摩尔折射率: 92.1724 cm^3
• 极化性: 33.58346 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.05
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4