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

• ChemBase ID: 218146
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC[C@H](O)C
• Canonical SMILES: C[C@H](CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O)O
• InChI: InChI=1S/C16H19NO5/c1-9(18)8-17-15(20)6-5-13-10(2)12-4-3-11(19)7-14(12)22-16(13)21/h3-4,7,9,18-19H,5-6,8H2,1-2H3,(H,17,20)/t9-/m1/s1
• InChIKey: ZLCWUKNIHBPAQG-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274056
• PubChem CID: 16408124

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8845607
• LogD (pH = 7.4): 0.73547304
• Log P: 0.8868414
• Molar Refractivity: 80.466 cm^3
• Polarizability: 31.063175 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds