3-(1H-1,3-benzodiazol-2-yl)-7-hydroxy-2-(propan-2-yl)-4H-chromen-4-one

• ChemBase ID: 191238
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: c1(c2nc3c([nH]2)cccc3)c(oc2c(c1=O)ccc(c2)O)C(C)C
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1nc2c([nH]1)cccc2)C(C)C
• InChI: InChI=1S/C19H16N2O3/c1-10(2)18-16(19-20-13-5-3-4-6-14(13)21-19)17(23)12-8-7-11(22)9-15(12)24-18/h3-10,22H,1-2H3,(H,20,21)
• InChIKey: XRKAGUDTKPCCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-7-hydroxy-2-(propan-2-yl)-4H-chromen-4-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-7-hydroxy-2-isopropylchromen-4-one

Database IDs

• PubChem SID: 164247148
• PubChem CID: 5416838

CALCULATED PROPERTIES

• Acid pKa: 6.418252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7379923
• LogD (pH = 7.4): 2.7758524
• Log P: 3.787374
• Molar Refractivity: 90.9235 cm^3
• Polarizability: 35.72369 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: i-PrOH
• Classification: Rare Derivatives of Natural Compounds