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

• ChemBase ID: 825917
• Molecular Formular: C22H23ClN2O3
• Molecular Mass: 398.88262
• Monoisotopic Mass: 398.13972029
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CN(CCc1ccccc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(=O)c(CN(CCc2ccccc2)C)cc2c1cc(Cl)cc2
• InChI: InChI=1S/C22H23ClN2O3/c1-24(11-10-16-6-4-3-5-7-16)14-18-12-17-8-9-19(23)13-20(17)25(22(18)27)15-21(26)28-2/h3-9,12-13H,10-11,14-15H2,1-2H3
• InChIKey: FVBFUIJMIDGYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2939971
• LogD (pH = 7.4): 1.8563818
• Log P: 3.5257907
• Molar Refractivity: 111.2798 cm^3
• Polarizability: 42.713577 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: 4.26
• LOG S: -3.97
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 7