2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)acetamide

• ChemBase ID: 214621
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCCCO)C
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C16H19NO5/c1-9-6-12(19)15-10(2)11(16(21)22-13(15)7-9)8-14(20)17-4-3-5-18/h6-7,18-19H,3-5,8H2,1-2H3,(H,17,20)
• InChIKey: FOXBVRDIXIBPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)acetamide
• IUPAC Traditional name: 2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)acetamide

Database IDs

• PubChem SID: 164270531
• PubChem CID: 6236250

CALCULATED PROPERTIES

• Acid pKa: 7.661308
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5961128
• LogD (pH = 7.4): 0.41086632
• Log P: 0.59907883
• Molar Refractivity: 81.3528 cm^3
• Polarizability: 30.990824 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