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

• ChemBase ID: 525381
• Molecular Formular: C21H21FN2O3
• Molecular Mass: 368.4014432
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate
• IUPAC Traditional name: 4-({[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate
• Synonyms: 4-({[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}methyl)-2,6-dimethylphenyl acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.86153555
• LogD (pH = 7.4): 2.5764406
• Log P: 3.5388992
• Molar Refractivity: 103.8869 cm^3
• Polarizability: 38.57059 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -3.57
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 6