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

• ChemBase ID: 189792
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c12c(CN3CCCCCC3)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: Oc1ccc2c(c1CN1CCCCCC1)oc(=O)cc2C
• InChI: InChI=1S/C17H21NO3/c1-12-10-16(20)21-17-13(12)6-7-15(19)14(17)11-18-8-4-2-3-5-9-18/h6-7,10,19H,2-5,8-9,11H2,1H3
• InChIKey: GHHWCYNTZXUIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245702
• PubChem CID: 5397855

CALCULATED PROPERTIES

• Acid pKa: 6.6230497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5380228
• LogD (pH = 7.4): 1.5845058
• Log P: 1.6280808
• Molar Refractivity: 83.0972 cm^3
• Polarizability: 31.82526 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