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

• ChemBase ID: 227584
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)c(c(c2ccc(c1CN1CCOCC1)O)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2CN1CCOCC1)O
• InChI: InChI=1S/C18H21NO6/c1-11-12-3-4-15(20)14(10-19-5-7-24-8-6-19)17(12)25-18(22)13(11)9-16(21)23-2/h3-4,20H,5-10H2,1-2H3
• InChIKey: JRYVGESKMBHEHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283494
• PubChem CID: 71754712

CALCULATED PROPERTIES

• Acid pKa: 6.3383064
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06258119
• LogD (pH = 7.4): 0.48672515
• Log P: 0.6097863
• Molar Refractivity: 90.8213 cm^3
• Polarizability: 35.17966 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds