2-{2-[(3-methoxyphenyl)methyl]morpholine-4-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase ID: 755398
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C22H22N2O4/c1-27-16-6-4-5-15(11-16)12-17-14-24(9-10-28-17)22(26)20-13-21(25)18-7-2-3-8-19(18)23-20/h2-8,11,13,17H,9-10,12,14H2,1H3,(H,23,25)
• InChIKey: BFRUUWIXPCPFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-methoxyphenyl)methyl]morpholine-4-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-{2-[(3-methoxyphenyl)methyl]morpholine-4-carbonyl}-1H-quinolin-4-one
• Synonyms: 2-{[2-(3-methoxybenzyl)-4-morpholinyl]carbonyl}-4(1H)-quinolinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.61
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.1

JChem

• Molar Refractivity: 108.5151 cm^3
• Polarizability: 40.40572 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.274404
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9139962
• LogD (pH = 7.4): 2.8631349
• Log P: 2.9146957