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

• ChemBase编号: 522876
• 分子式: C17H16FN3O2S
• 平均质量: 345.3912432
• 单一同位素质量: 345.09472599
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)F)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H16FN3O2S/c1-9-10(2)24-16(20-9)5-6-19-17(23)13-8-15(22)21-14-4-3-11(18)7-12(13)14/h3-4,7-8H,5-6H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: DCKNBLHPFUHFAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.488556
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1171713
• LogD (pH = 7.4): 2.118326
• Log P: 2.118341
• 摩尔折射率: 91.7089 cm^3
• 极化性: 33.507507 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4