8-fluoro-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}quinoline-2-carboxamide

• ChemBase编号: 543261
• 分子式: C20H15FN4OS
• 平均质量: 378.4227032
• 单一同位素质量: 378.09506034
• SMILES: c1(nc(cs1)CCNC(=O)c1nc2c(F)cccc2cc1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C20H15FN4OS/c21-16-5-1-3-13-6-7-17(25-18(13)16)19(26)23-10-8-15-12-27-20(24-15)14-4-2-9-22-11-14/h1-7,9,11-12H,8,10H2,(H,23,26)
• InChIKey: YRRHUWRDXXPWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-{2-[2-(3-pyridinyl)-1,3-thiazol-4-yl]ethyl}-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.021658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2305574
• LogD (pH = 7.4): 3.242463
• Log P: 3.2426174
• 摩尔折射率: 110.7417 cm^3
• 极化性: 39.870487 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.7
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5