6-(azepan-1-ylmethyl)-7-hydroxy-3,4,8-trimethyl-2H-chromen-2-one

• ChemBase ID: 209275
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: c12c(c(c(c(=O)o1)C)C)cc(c(c2C)O)CN1CCCCCC1
• Canonical SMILES: Oc1c(CN2CCCCCC2)cc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H25NO3/c1-12-13(2)19(22)23-18-14(3)17(21)15(10-16(12)18)11-20-8-6-4-5-7-9-20/h10,21H,4-9,11H2,1-3H3
• InChIKey: YXEMXTOIFXHZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepan-1-ylmethyl)-7-hydroxy-3,4,8-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 6-(azepan-1-ylmethyl)-7-hydroxy-3,4,8-trimethylchromen-2-one

Database IDs

• PubChem SID: 164265185
• PubChem CID: 5578406

CALCULATED PROPERTIES

• Acid pKa: 7.055162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0808927
• LogD (pH = 7.4): 2.3823025
• Log P: 2.50058
• Molar Refractivity: 92.4955 cm^3
• Polarizability: 35.43365 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