4-(azepan-1-ylmethyl)-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase ID: 207145
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCCCCC1
• Canonical SMILES: O=c1cc(CN2CCCCCC2)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C17H21NO3/c1-12-8-16-14(10-15(12)19)13(9-17(20)21-16)11-18-6-4-2-3-5-7-18/h8-10,19H,2-7,11H2,1H3
• InChIKey: JFHSZSQQVFUASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-ylmethyl)-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(azepan-1-ylmethyl)-6-hydroxy-7-methylchromen-2-one

Database IDs

• PubChem SID: 164263055
• PubChem CID: 1778184

CALCULATED PROPERTIES

• Acid pKa: 9.729358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30781835
• LogD (pH = 7.4): 2.0778692
• Log P: 2.8614826
• Molar Refractivity: 83.0972 cm^3
• Polarizability: 31.752243 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