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

• ChemBase ID: 213524
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCC(c1ccccc1)O
• InChI: InChI=1S/C21H21NO5/c1-12-15-8-9-17(23)13(2)20(15)27-21(26)16(12)10-19(25)22-11-18(24)14-6-4-3-5-7-14/h3-9,18,23-24H,10-11H2,1-2H3,(H,22,25)
• InChIKey: JGXMCARJBVXXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269434
• PubChem CID: 6236202

CALCULATED PROPERTIES

• Acid pKa: 8.212785
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3225236
• LogD (pH = 7.4): 2.2615871
• Log P: 2.3233593
• Molar Refractivity: 100.7702 cm^3
• Polarizability: 38.703472 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