6-(azepan-1-ylmethyl)-7-hydroxy-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 209652
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: c12c(c(cc(=O)o2)C)cc(c(c1C)O)CN1CCCCCC1
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C)c(c(c2)CN1CCCCCC1)O
• InChI: InChI=1S/C18H23NO3/c1-12-9-16(20)22-18-13(2)17(21)14(10-15(12)18)11-19-7-5-3-4-6-8-19/h9-10,21H,3-8,11H2,1-2H3
• InChIKey: HZNWHSUSPBVSLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepan-1-ylmethyl)-7-hydroxy-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 6-(azepan-1-ylmethyl)-7-hydroxy-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164265562
• PubChem CID: 5578642

CALCULATED PROPERTIES

• Acid pKa: 7.0749564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6702597
• LogD (pH = 7.4): 1.9804206
• Log P: 2.1049774
• Molar Refractivity: 88.1384 cm^3
• Polarizability: 33.5917 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds