3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)propanamide

• ChemBase ID: 212390
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C16H19NO5/c1-10-12-4-3-11(19)9-14(12)22-16(21)13(10)5-6-15(20)17-7-2-8-18/h3-4,9,18-19H,2,5-8H2,1H3,(H,17,20)
• InChIKey: VKGXCHBJNBZJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268300
• PubChem CID: 6235785

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5279452
• LogD (pH = 7.4): 0.37885776
• Log P: 0.5302261
• Molar Refractivity: 80.9126 cm^3
• Polarizability: 31.063175 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