methyl (2S)-2-{[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl](methyl)amino}propanoate

• ChemBase ID: 509999
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN([C@H](C(=O)OC)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN([C@H](C(=O)OC)C)C
• InChI: InChI=1S/C17H22N2O4/c1-5-23-14-6-7-15-12(9-14)8-13(16(20)18-15)10-19(3)11(2)17(21)22-4/h6-9,11H,5,10H2,1-4H3,(H,18,20)/t11-/m0/s1
• InChIKey: BUOXAFRSUPLIIP-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl](methyl)amino}propanoate
• IUPAC Traditional name: methyl (2S)-2-{[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl](methyl)amino}propanoate
• Synonyms: methyl N-[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-methyl-L-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95091647
• LogD (pH = 7.4): 1.7793895
• Log P: 1.8124465
• Molar Refractivity: 89.6972 cm^3
• Polarizability: 33.860012 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -3.87
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 7