4-(azepan-1-ylmethyl)-7-hydroxy-8-methyl-2H-chromen-2-one

• ChemBase ID: 223869
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c12c(c(cc(=O)o1)CN1CCCCCC1)ccc(c2C)O
• Canonical SMILES: O=c1cc(CN2CCCCCC2)c2c(o1)c(C)c(cc2)O
• InChI: InChI=1S/C17H21NO3/c1-12-15(19)7-6-14-13(10-16(20)21-17(12)14)11-18-8-4-2-3-5-9-18/h6-7,10,19H,2-5,8-9,11H2,1H3
• InChIKey: URCBFENYYVMZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-ylmethyl)-7-hydroxy-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(azepan-1-ylmethyl)-7-hydroxy-8-methylchromen-2-one

Database IDs

• PubChem SID: 164279779
• PubChem CID: 6215315

CALCULATED PROPERTIES

• Acid pKa: 7.910336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20981917
• LogD (pH = 7.4): 1.8941734
• Log P: 2.2242966
• Molar Refractivity: 83.0972 cm^3
• Polarizability: 31.75363 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