4-({[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 525381
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNCc1cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C21H21FN2O3/c1-12-6-15(7-13(2)20(12)27-14(3)25)10-23-11-17-8-16-4-5-18(22)9-19(16)24-21(17)26/h4-9,23H,10-11H2,1-3H3,(H,24,26)
• InChIKey: DUOABNHNHWNKHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-({[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-({[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 13.098482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.86153555
• LogD (pH = 7.4): 2.5764406
• Log P: 3.5388992
• 摩尔折射率: 103.8869 cm^3
• 极化性: 38.57059 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.57
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 6