3-(1H-1,3-benzodiazol-2-yl)-6-hexyl-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 182966
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1(c2nc3c([nH]2)cccc3)c(=O)oc2c(c1)cc(c(c2)O)CCCCCC
• Canonical SMILES: CCCCCCc1cc2cc(c(=O)oc2cc1O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H22N2O3/c1-2-3-4-5-8-14-11-15-12-16(22(26)27-20(15)13-19(14)25)21-23-17-9-6-7-10-18(17)24-21/h6-7,9-13,25H,2-5,8H2,1H3,(H,23,24)
• InChIKey: YOWGEJICJCYWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-6-hexyl-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-6-hexyl-7-hydroxychromen-2-one

Database IDs

• PubChem SID: 164238876
• PubChem CID: 5761353

CALCULATED PROPERTIES

• Acid pKa: 7.9033585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.54602
• LogD (pH = 7.4): 5.4285645
• Log P: 5.54795
• Molar Refractivity: 104.4155 cm^3
• Polarizability: 41.268562 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds