2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide

• ChemBase ID: 217561
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H21NO5/c1-13-12-28-20-10-21-17(8-16(13)20)14(2)18(23(27)29-21)9-22(26)24-19(11-25)15-6-4-3-5-7-15/h3-8,10,12,19,25H,9,11H2,1-2H3,(H,24,26)/t19-/m1/s1
• InChIKey: VILXOWJFFZAQOQ-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
• IUPAC Traditional name: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide

Database IDs

• PubChem SID: 164273471
• PubChem CID: 8016828

CALCULATED PROPERTIES

• Acid pKa: 12.941227
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.786048
• LogD (pH = 7.4): 2.786047
• Log P: 2.786048
• Molar Refractivity: 107.6304 cm^3
• Polarizability: 42.46134 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds