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

• ChemBase编号: 424338
• 分子式: C17H17FN2O2
• 平均质量: 300.3274832
• 单一同位素质量: 300.12740601
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(C(c1occc1)C)C
• Canonical SMILES: CN(C(c1ccco1)C)Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C17H17FN2O2/c1-11(16-4-3-7-22-16)20(2)10-13-8-12-5-6-14(18)9-15(12)19-17(13)21/h3-9,11H,10H2,1-2H3,(H,19,21)
• InChIKey: DMXZGMBZWKQJGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.096765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.32846707
• LogD (pH = 7.4): 2.088754
• Log P: 2.764665
• 摩尔折射率: 84.7765 cm^3
• 极化性: 31.163317 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.32
• 极化表面积: 49.24 Å^2
• 可自由旋转的化学键: 4