3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)propanamide

• ChemBase ID: 212505
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C17H21NO5/c1-10-12-4-6-14(20)11(2)16(12)23-17(22)13(10)5-7-15(21)18-8-3-9-19/h4,6,19-20H,3,5,7-9H2,1-2H3,(H,18,21)
• InChIKey: CQGPKYJRNSQCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)propanamide
• IUPAC Traditional name: 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)propanamide

Database IDs

• PubChem SID: 164268415
• PubChem CID: 6235828

CALCULATED PROPERTIES

• Acid pKa: 8.221923
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0428282
• LogD (pH = 7.4): 0.9830744
• Log P: 1.0436475
• Molar Refractivity: 85.9538 cm^3
• Polarizability: 32.823708 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds