7-hydroxy-3,4-dimethyl-8-(morpholin-4-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 227631
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: c12oc(=O)c(c(c2ccc(c1CN1CCOCC1)O)C)C
• Canonical SMILES: Oc1ccc2c(c1CN1CCOCC1)oc(=O)c(c2C)C
• InChI: InChI=1S/C16H19NO4/c1-10-11(2)16(19)21-15-12(10)3-4-14(18)13(15)9-17-5-7-20-8-6-17/h3-4,18H,5-9H2,1-2H3
• InChIKey: LILOSJXGZPRZRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3,4-dimethyl-8-(morpholin-4-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3,4-dimethyl-8-(morpholin-4-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164283541
• PubChem CID: 71754754

CALCULATED PROPERTIES

• Acid pKa: 6.347274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66552925
• LogD (pH = 7.4): 1.2260232
• Log P: 1.3465447
• Molar Refractivity: 79.7858 cm^3
• Polarizability: 30.68615 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds