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

• ChemBase ID: 214207
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCC(c1ccccc1)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NCC(c1ccccc1)O
• InChI: InChI=1S/C21H21NO5/c1-12-8-16(23)20-13(2)15(21(26)27-18(20)9-12)10-19(25)22-11-17(24)14-6-4-3-5-7-14/h3-9,17,23-24H,10-11H2,1-2H3,(H,22,25)
• InChIKey: UGAJYKROFBUAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270117
• PubChem CID: 6221921

CALCULATED PROPERTIES

• Acid pKa: 7.6613073
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3203933
• LogD (pH = 7.4): 2.1351466
• Log P: 2.3233593
• Molar Refractivity: 100.7702 cm^3
• Polarizability: 38.70355 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