4-(2,3-dihydro-1H-isoindole-2-carbonyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 611324
• Molecular Formular: C18H14N2O2
• Molecular Mass: 290.31596
• Monoisotopic Mass: 290.1055277
• SMILES: c1(C(=O)N2Cc3c(C2)cccc3)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H14N2O2/c21-17-9-15(14-7-3-4-8-16(14)19-17)18(22)20-10-12-5-1-2-6-13(12)11-20/h1-9H,10-11H2,(H,19,21)
• InChIKey: LNDYCFGMUHWRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-isoindole-2-carbonyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-(1,3-dihydroisoindole-2-carbonyl)-1H-quinolin-2-one
• Synonyms: 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2043393
• LogD (pH = 7.4): 2.204339
• Log P: 2.2043395
• Molar Refractivity: 86.0612 cm^3
• Polarizability: 31.734337 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.79
• LOG S: -2.85
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 1