methyl 6-[2-oxo-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyridine-2-carboxylate

• ChemBase ID: 726963
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: N1(C(=O)NCC1)c1cc2NC(=O)CC(c2cc1)c1nc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)C1CC(=O)Nc2c1ccc(c2)N1CCNC1=O
• InChI: InChI=1S/C19H18N4O4/c1-27-18(25)15-4-2-3-14(21-15)13-10-17(24)22-16-9-11(5-6-12(13)16)23-8-7-20-19(23)26/h2-6,9,13H,7-8,10H2,1H3,(H,20,26)(H,22,24)
• InChIKey: QTKYXIHBADHIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[2-oxo-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-[2-oxo-7-(2-oxoimidazolidin-1-yl)-3,4-dihydro-1H-quinolin-4-yl]pyridine-2-carboxylate
• Synonyms: methyl 6-[2-oxo-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.484826
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8593418
• LogD (pH = 7.4): 0.85936135
• Log P: 0.85936195
• Molar Refractivity: 97.5113 cm^3
• Polarizability: 36.6239 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -2.86
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 4