1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 727244
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: n1(Cc2n(ccn2)C(C)C)c(=O)cnc2c1cccc2
• Canonical SMILES: O=c1cnc2c(n1Cc1nccn1C(C)C)cccc2
• InChI: InChI=1S/C15H16N4O/c1-11(2)18-8-7-16-14(18)10-19-13-6-4-3-5-12(13)17-9-15(19)20/h3-9,11H,10H2,1-2H3
• InChIKey: YERHOJWQPAJUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-[(1-isopropylimidazol-2-yl)methyl]quinoxalin-2-one
• Synonyms: 1-[(1-isopropyl-1H-imidazol-2-yl)methyl]quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8534184
• LogD (pH = 7.4): 1.671605
• Log P: 1.8018676
• Molar Refractivity: 78.5393 cm^3
• Polarizability: 28.876312 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.46
• LOG S: -2.4
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 3