4-(2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 821593
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: C(=O)(C1c2c(NC(=O)C1)cccc2)N1CC=CC1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CC=CC1
• InChI: InChI=1S/C14H14N2O2/c17-13-9-11(14(18)16-7-3-4-8-16)10-5-1-2-6-12(10)15-13/h1-6,11H,7-9H2,(H,15,17)
• InChIKey: VNGVVRTZOJADLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(2,5-dihydropyrrole-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.710607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7354636
• LogD (pH = 7.4): 0.73546344
• Log P: 0.7354636
• Molar Refractivity: 70.391 cm^3
• Polarizability: 25.765568 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: 1.96
• LOG S: -2.26
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1