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

• ChemBase ID: 220447
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCC(c1ccccc1)O
• InChI: InChI=1S/C21H21NO5/c1-13-16-8-7-15(23)11-19(16)27-21(26)17(13)9-10-20(25)22-12-18(24)14-5-3-2-4-6-14/h2-8,11,18,23-24H,9-10,12H2,1H3,(H,22,25)
• InChIKey: AEBTZVZVYOGYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276357
• PubChem CID: 6236081

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2522264
• LogD (pH = 7.4): 2.1031382
• Log P: 2.2545066
• Molar Refractivity: 100.33 cm^3
• Polarizability: 38.777428 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds