N-[(2S)-1-hydroxypropan-2-yl]-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 218921
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)C
• InChI: InChI=1S/C23H21NO5/c1-13(11-25)24-22(26)9-17-14(2)16-8-18-19(15-6-4-3-5-7-15)12-28-20(18)10-21(16)29-23(17)27/h3-8,10,12-13,25H,9,11H2,1-2H3,(H,24,26)/t13-/m0/s1
• InChIKey: VLSOGEKWIGRRKN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxypropan-2-yl]-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxypropan-2-yl]-2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164274831
• PubChem CID: 16408861

CALCULATED PROPERTIES

• Acid pKa: 14.501256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5521867
• LogD (pH = 7.4): 2.5521867
• Log P: 2.5521867
• Molar Refractivity: 107.8614 cm^3
• Polarizability: 43.908115 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