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

• ChemBase ID: 212415
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C16H19NO5/c1-9-11-4-5-13(19)10(2)15(11)22-16(21)12(9)8-14(20)17-6-3-7-18/h4-5,18-19H,3,6-8H2,1-2H3,(H,17,20)
• InChIKey: HPDSHIRRENJLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268325
• PubChem CID: 6235801

CALCULATED PROPERTIES

• Acid pKa: 8.212785
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5982432
• LogD (pH = 7.4): 0.53730685
• Log P: 0.59907883
• Molar Refractivity: 81.3528 cm^3
• Polarizability: 30.990747 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