3-(3-methylpyrazin-2-yl)-4H-chromen-4-one

• ChemBase ID: 579737
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: c1(c(=O)c2c(oc1)cccc2)c1nccnc1C
• Canonical SMILES: Cc1nccnc1c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C14H10N2O2/c1-9-13(16-7-6-15-9)11-8-18-12-5-3-2-4-10(12)14(11)17/h2-8H,1H3
• InChIKey: NXPPFWCATOSXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylpyrazin-2-yl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(3-methylpyrazin-2-yl)chromen-4-one
• Synonyms: 3-(3-methylpyrazin-2-yl)-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4194332
• LogD (pH = 7.4): 1.4194438
• Log P: 1.419444
• Molar Refractivity: 65.6459 cm^3
• Polarizability: 25.244886 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.95
• LOG S: -1.75
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 1