2-[2-(2-phenylethyl)morpholine-4-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 694885
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CC(OCC1)CCc1ccccc1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C22H22N2O3/c25-21-14-20(23-19-9-5-4-8-18(19)21)22(26)24-12-13-27-17(15-24)11-10-16-6-2-1-3-7-16/h1-9,14,17H,10-13,15H2,(H,23,25)
• InChIKey: LSWJHDFISZFQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.274443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5162363
• LogD (pH = 7.4): 3.465379
• Log P: 3.5169356
• Molar Refractivity: 106.6529 cm^3
• Polarizability: 39.649563 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -4.93
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4