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

• ChemBase ID: 212001
• Molecular Formular: C18H17NO5
• Molecular Mass: 327.33128
• Monoisotopic Mass: 327.11067265
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCc1occc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCc1ccco1
• InChI: InChI=1S/C18H17NO5/c1-10-13-5-6-15(20)11(2)17(13)24-18(22)14(10)8-16(21)19-9-12-4-3-7-23-12/h3-7,20H,8-9H2,1-2H3,(H,19,21)
• InChIKey: MQOXISVHYFAKGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267911
• PubChem CID: 6217399

CALCULATED PROPERTIES

• Acid pKa: 8.21278
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0131052
• LogD (pH = 7.4): 1.9521682
• Log P: 2.0139408
• Molar Refractivity: 87.1986 cm^3
• Polarizability: 33.13808 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds