3-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 410481
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCCn1c(ncc1)C
• Canonical SMILES: Cc1nc2ccccc2n(c1=O)CCCn1ccnc1C
• InChI: InChI=1S/C16H18N4O/c1-12-16(21)20(15-7-4-3-6-14(15)18-12)10-5-9-19-11-8-17-13(19)2/h3-4,6-8,11H,5,9-10H2,1-2H3
• InChIKey: FEBVMDHKBINJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-methyl-1-[3-(2-methylimidazol-1-yl)propyl]quinoxalin-2-one
• Synonyms: 3-methyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.17007676
• LogD (pH = 7.4): 0.9379997
• Log P: 1.1829727
• Molar Refractivity: 83.3171 cm^3
• Polarizability: 30.722044 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.65
• LOG S: -1.81
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 4