3-(isoquinolin-5-yl)-4H-chromen-4-one

• ChemBase ID: 316808
• Molecular Formular: C18H11NO2
• Molecular Mass: 273.28544
• Monoisotopic Mass: 273.0789786
• SMILES: c1(c(=O)c2c(oc1)cccc2)c1c2c(cncc2)ccc1
• Canonical SMILES: O=c1c(coc2c1cccc2)c1cccc2c1ccnc2
• InChI: InChI=1S/C18H11NO2/c20-18-15-5-1-2-7-17(15)21-11-16(18)14-6-3-4-12-10-19-9-8-13(12)14/h1-11H
• InChIKey: XMOIAYGKYLHKQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isoquinolin-5-yl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(isoquinolin-5-yl)chromen-4-one
• Synonyms: 3-(5-isoquinolinyl)-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.052942
• LogD (pH = 7.4): 3.1086025
• Log P: 3.1093726
• Molar Refractivity: 80.0335 cm^3
• Polarizability: 31.928188 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -3.46
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1