7-fluoro-3-[({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 336335
• 分子式: C21H18FN3OS
• 平均质量: 379.4505232
• 单一同位素质量: 379.11546143
• SMILES: c1(ncc(s1)CNCc1c(=O)[nH]c2c(c1)ccc(c2)F)c1c(C)cccc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNCc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C21H18FN3OS/c1-13-4-2-3-5-18(13)21-24-12-17(27-21)11-23-10-15-8-14-6-7-16(22)9-19(14)25-20(15)26/h2-9,12,23H,10-11H2,1H3,(H,25,26)
• InChIKey: XIKHEVKWMKOIKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-[({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-[({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)methyl]-1H-quinolin-2-one
• 别名: 7-fluoro-3-[({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.098465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0893974
• LogD (pH = 7.4): 3.7728736
• Log P: 4.234219
• 摩尔折射率: 117.8074 cm^3
• 极化性: 40.416843 Å^3
• 极化表面积: 54.02 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: 2.27
• LOG S: -3.9
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5