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

• ChemBase ID: 222796
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c1(c2nc3c(n2C)cccc3)c(oc2c(c1=O)ccc(c2)O)C(C)C
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1nc2c(n1C)cccc2)C(C)C
• InChI: InChI=1S/C20H18N2O3/c1-11(2)19-17(18(24)13-9-8-12(23)10-16(13)25-19)20-21-14-6-4-5-7-15(14)22(20)3/h4-11,23H,1-3H3
• InChIKey: LJKNDIQVTNIZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278706
• PubChem CID: 5391771

CALCULATED PROPERTIES

• Acid pKa: 6.419838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9619021
• LogD (pH = 7.4): 3.0158052
• Log P: 4.01105
• Molar Refractivity: 95.8202 cm^3
• Polarizability: 37.485943 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds