2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase ID: 214167
• Molecular Formular: C18H23NO6
• Molecular Mass: 349.37832
• Monoisotopic Mass: 349.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O)C
• InChI: InChI=1S/C18H23NO6/c1-10(2)24-8-4-7-19-15(21)9-13-11(3)12-5-6-14(20)16(22)17(12)25-18(13)23/h5-6,10,20,22H,4,7-9H2,1-3H3,(H,19,21)
• InChIKey: CZCOZEOUJYBXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-isopropoxypropyl)acetamide

Database IDs

• PubChem SID: 164270077
• PubChem CID: 6221910

CALCULATED PROPERTIES

• Acid pKa: 7.9767675
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8471652
• LogD (pH = 7.4): 1.7473133
• Log P: 1.8486016
• Molar Refractivity: 92.2111 cm^3
• Polarizability: 35.442528 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds