6-(azepan-1-ylmethyl)-5-hydroxy-4,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 207974
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: c12c(c(c(cc2oc(=O)cc1C)C)CN1CCCCCC1)O
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2O)CN1CCCCCC1)C
• InChI: InChI=1S/C18H23NO3/c1-12-9-15-17(13(2)10-16(20)22-15)18(21)14(12)11-19-7-5-3-4-6-8-19/h9-10,21H,3-8,11H2,1-2H3
• InChIKey: INTYNEDVVJDNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepan-1-ylmethyl)-5-hydroxy-4,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 6-(azepan-1-ylmethyl)-5-hydroxy-4,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164263884
• PubChem CID: 5577624

CALCULATED PROPERTIES

• Acid pKa: 6.1929197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3983295
• LogD (pH = 7.4): 2.1295388
• Log P: 2.147873
• Molar Refractivity: 88.1384 cm^3
• Polarizability: 33.591988 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