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

• ChemBase编号: 848593
• 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)NCCCc1c(ncs1)C
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C17H16FN3O2S/c1-10-15(24-9-20-10)3-2-6-19-17(23)13-8-16(22)21-14-5-4-11(18)7-12(13)14/h4-5,7-9H,2-3,6H2,1H3,(H,19,23)(H,21,22)
• InChIKey: NBIQMWXHTLWDKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.480606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0276337
• LogD (pH = 7.4): 2.0279658
• Log P: 2.0279703
• 摩尔折射率: 91.9203 cm^3
• 极化性: 33.58351 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.34
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5