3-({[(3-chloro-4,5-diethoxyphenyl)methyl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 564737
• 分子式: C21H22ClFN2O3
• 平均质量: 404.8623832
• 单一同位素质量: 404.13029847
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNCc1cc(c(c(c1)OCC)OCC)Cl
• Canonical SMILES: CCOc1cc(CNCc2cc3ccc(cc3[nH]c2=O)F)cc(c1OCC)Cl
• InChI: InChI=1S/C21H22ClFN2O3/c1-3-27-19-8-13(7-17(22)20(19)28-4-2)11-24-12-15-9-14-5-6-16(23)10-18(14)25-21(15)26/h5-10,24H,3-4,11-12H2,1-2H3,(H,25,26)
• InChIKey: GFWGCADLDQMKQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-chloro-4,5-diethoxyphenyl)methyl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(3-chloro-4,5-diethoxyphenyl)methyl]amino}methyl)-7-fluoro-1H-quinolin-2-one
• 别名: 3-{[(3-chloro-4,5-diethoxybenzyl)amino]methyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.098474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4531405
• LogD (pH = 7.4): 3.1869724
• Log P: 3.9071133
• 摩尔折射率: 109.9005 cm^3
• 极化性: 41.244194 Å^3
• 极化表面积: 59.59 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.63
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 8