4-(2-fluoro-4,5-dimethoxyphenyl)-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 715400
• 分子式: C20H20FN3O4
• 平均质量: 385.3889032
• 单一同位素质量: 385.14378436
• SMILES: C1(c2c(cc(c(c2)OC)OC)F)c2c(NC(=O)C1)cc(N1C(=O)NCC1)cc2
• Canonical SMILES: COc1cc(F)c(cc1OC)C1CC(=O)Nc2c1ccc(c2)N1CCNC1=O
• InChI: InChI=1S/C20H20FN3O4/c1-27-17-8-14(15(21)10-18(17)28-2)13-9-19(25)23-16-7-11(3-4-12(13)16)24-6-5-22-20(24)26/h3-4,7-8,10,13H,5-6,9H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: BTWGUSUJPMCDAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-4,5-dimethoxyphenyl)-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(2-fluoro-4,5-dimethoxyphenyl)-7-(2-oxoimidazolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(2-fluoro-4,5-dimethoxyphenyl)-7-(2-oxoimidazolidin-1-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.500047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5851834
• LogD (pH = 7.4): 1.585183
• Log P: 1.5851834
• 摩尔折射率: 101.5556 cm^3
• 极化性: 37.81628 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.09
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4