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

• ChemBase编号: 669496
• 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(CCOc1c(CC=C)cccc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(Cc1cc2ccc(cc2[nH]c1=O)F)C
• InChI: InChI=1S/C22H23FN2O2/c1-3-6-16-7-4-5-8-21(16)27-12-11-25(2)15-18-13-17-9-10-19(23)14-20(17)24-22(18)26/h3-5,7-10,13-14H,1,6,11-12,15H2,2H3,(H,24,26)
• InChIKey: GPWWOFXAMJDZBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.096928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5658089
• LogD (pH = 7.4): 3.336003
• Log P: 4.3059907
• 摩尔折射率: 108.1937 cm^3
• 极化性: 40.24344 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: 4.05
• LOG S: -5.33
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 8