4-(2,5-dihydro-1H-pyrrole-1-carbonyl)-2,7-dimethylquinoline

• ChemBase ID: 517234
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: c1(C(=O)N2CC=CC2)c2c(nc(c1)C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CC=CC1)C
• InChI: InChI=1S/C16H16N2O/c1-11-5-6-13-14(10-12(2)17-15(13)9-11)16(19)18-7-3-4-8-18/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: ZLJXEEWMGMZRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dihydro-1H-pyrrole-1-carbonyl)-2,7-dimethylquinoline
• IUPAC Traditional name: 4-(2,5-dihydropyrrole-1-carbonyl)-2,7-dimethylquinoline
• Synonyms: 4-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-2,7-dimethylquinoline

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4203405
• LogD (pH = 7.4): 2.4292603
• Log P: 2.4293752
• Molar Refractivity: 76.8334 cm^3
• Polarizability: 29.733824 Å^3
• Polar Surface Area: 33.2 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 2
• H Donor: 0
• Log P: 2.24
• LOG S: -2.95
• Polar Surface Area: 33.2 Å^2