N-(2-hydroxy-2-phenylethyl)-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 211581
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCC(c1ccccc1)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C21H21NO5/c1-13-16-9-8-15(26-2)10-19(16)27-21(25)17(13)11-20(24)22-12-18(23)14-6-4-3-5-7-14/h3-10,18,23H,11-12H2,1-2H3,(H,22,24)
• InChIKey: BOMXJUNRIKCRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267491
• PubChem CID: 4838654

CALCULATED PROPERTIES

• Acid pKa: 13.989534
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.955832
• LogD (pH = 7.4): 1.9558319
• Log P: 1.955832
• Molar Refractivity: 100.2113 cm^3
• Polarizability: 38.84806 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds