2-{4-[2-(morpholin-3-yl)acetamido]phenyl}quinoline-4-carboxamide

• ChemBase ID: 705100
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(cc(nc2c1cccc2)c1ccc(NC(=O)CC2NCCOC2)cc1)C(=O)N
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)N)CC1COCCN1
• InChI: InChI=1S/C22H22N4O3/c23-22(28)18-12-20(26-19-4-2-1-3-17(18)19)14-5-7-15(8-6-14)25-21(27)11-16-13-29-10-9-24-16/h1-8,12,16,24H,9-11,13H2,(H2,23,28)(H,25,27)
• InChIKey: PEVPTIJFSBSJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(morpholin-3-yl)acetamido]phenyl}quinoline-4-carboxamide
• IUPAC Traditional name: 2-{4-[2-(morpholin-3-yl)acetamido]phenyl}quinoline-4-carboxamide
• Synonyms: 2-{4-[(3-morpholinylacetyl)amino]phenyl}-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78893
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4496643
• LogD (pH = 7.4): 1.267068
• Log P: 1.8390567
• Molar Refractivity: 110.2633 cm^3
• Polarizability: 44.479145 Å^3
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.72
• LOG S: -2.66
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 5