3-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 721647
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1cc2ccc(cc2[nH]c1=O)F)CC
• InChI: InChI=1S/C22H23FN2O2/c1-3-11-27-21-8-6-5-7-17(21)14-25(4-2)15-18-12-16-9-10-19(23)13-20(16)24-22(18)26/h3,5-10,12-13H,1,4,11,14-15H2,2H3,(H,24,26)
• InChIKey: BJFUZDCAQUYMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[ethyl({[2-(prop-2-en-1-yloxy)phenyl]methyl})amino]methyl}-7-fluoro-1H-quinolin-2-one
• 别名: 3-{[[2-(allyloxy)benzyl](ethyl)amino]methyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.09676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8481299
• LogD (pH = 7.4): 3.5981221
• Log P: 4.21823
• 摩尔折射率: 108.3413 cm^3
• 极化性: 40.24175 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.22
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 8