methyl 2-(3-{[benzyl(ethyl)amino]methyl}-7-chloro-2-oxo-1,2-dihydroquinolin-1-yl)acetate

• ChemBase ID: 400872
• Molecular Formular: C22H23ClN2O3
• Molecular Mass: 398.88262
• Monoisotopic Mass: 398.13972029
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CN(Cc1ccccc1)CC)CC(=O)OC
• Canonical SMILES: CCN(Cc1cc2ccc(cc2n(c1=O)CC(=O)OC)Cl)Cc1ccccc1
• InChI: InChI=1S/C22H23ClN2O3/c1-3-24(13-16-7-5-4-6-8-16)14-18-11-17-9-10-19(23)12-20(17)25(22(18)27)15-21(26)28-2/h4-12H,3,13-15H2,1-2H3
• InChIKey: GZIHWADTYWBAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-{[benzyl(ethyl)amino]methyl}-7-chloro-2-oxo-1,2-dihydroquinolin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3-{[benzyl(ethyl)amino]methyl}-7-chloro-2-oxoquinolin-1-yl)acetate
• Synonyms: methyl [3-{[benzyl(ethyl)amino]methyl}-7-chloro-2-oxo-1(2H)-quinolinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6268116
• LogD (pH = 7.4): 2.3538237
• Log P: 3.5939374
• Molar Refractivity: 111.2734 cm^3
• Polarizability: 42.787376 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.07
• LOG S: -3.44
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 6