3-methyl-1-(oxan-2-ylmethyl)-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 543238
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC1OCCCC1
• Canonical SMILES: Cc1nc2ccccc2n(c1=O)CC1CCCCO1
• InChI: InChI=1S/C15H18N2O2/c1-11-15(18)17(10-12-6-4-5-9-19-12)14-8-3-2-7-13(14)16-11/h2-3,7-8,12H,4-6,9-10H2,1H3
• InChIKey: ORNUQLZHUNTYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(oxan-2-ylmethyl)-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-methyl-1-(oxan-2-ylmethyl)quinoxalin-2-one
• Synonyms: 3-methyl-1-(tetrahydro-2H-pyran-2-ylmethyl)quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9561625
• LogD (pH = 7.4): 1.9561788
• Log P: 1.956179
• Molar Refractivity: 74.9262 cm^3
• Polarizability: 28.038939 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.05
• LOG S: -1.98
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2