1-[(2-fluorophenyl)methyl]-7-methoxy-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 314485
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)CN(CCn1nccc1)C)Cc1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)n(Cc1ccccc1F)c(=O)c(c2)CN(CCn1cccn1)C
• InChI: InChI=1S/C24H25FN4O2/c1-27(12-13-28-11-5-10-26-28)16-20-14-18-8-9-21(31-2)15-23(18)29(24(20)30)17-19-6-3-4-7-22(19)25/h3-11,14-15H,12-13,16-17H2,1-2H3
• InChIKey: CHPOAZKCQASCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-7-methoxy-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-7-methoxy-3-({methyl[2-(pyrazol-1-yl)ethyl]amino}methyl)quinolin-2-one
• Synonyms: 1-(2-fluorobenzyl)-7-methoxy-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.63250047
• LogD (pH = 7.4): 2.4059422
• Log P: 3.223819
• Molar Refractivity: 130.5383 cm^3
• Polarizability: 44.96769 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.4
• LOG S: -3.27
• Polar Surface Area: 52.29 Å^2
• Rotatable Bonds: 7