methyl 2-[8-(azepan-1-ylmethyl)-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl]acetate

• ChemBase ID: 227426
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: c12oc(=O)c(c(c2ccc(c1CN1CCCCCC1)O)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2CN1CCCCCC1)O
• InChI: InChI=1S/C20H25NO5/c1-13-14-7-8-17(22)16(12-21-9-5-3-4-6-10-21)19(14)26-20(24)15(13)11-18(23)25-2/h7-8,22H,3-6,9-12H2,1-2H3
• InChIKey: HLGBHZZASIOCCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[8-(azepan-1-ylmethyl)-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl]acetate
• IUPAC Traditional name: methyl 2-[8-(azepan-1-ylmethyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate

Database IDs

• PubChem SID: 164283336
• PubChem CID: 71754554

CALCULATED PROPERTIES

• Acid pKa: 6.588895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23357618
• LogD (pH = 7.4): 1.256024
• Log P: 1.2961483
• Molar Refractivity: 98.4898 cm^3
• Polarizability: 38.13063 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds