N-[(2R)-2-hydroxypropyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 217269
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NC[C@H](O)C)C)c(co3)C)C
• Canonical SMILES: C[C@H](CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)O
• InChI: InChI=1S/C19H21NO5/c1-9-5-14-17(18-16(9)10(2)8-24-18)12(4)13(19(23)25-14)6-15(22)20-7-11(3)21/h5,8,11,21H,6-7H2,1-4H3,(H,20,22)
• InChIKey: BFZQICWYVBFIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-2-hydroxypropyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-[(2R)-2-hydroxypropyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164273179
• PubChem CID: 8016657

CALCULATED PROPERTIES

• Acid pKa: 14.53713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9318042
• LogD (pH = 7.4): 1.9318042
• Log P: 1.9318043
• Molar Refractivity: 92.8076 cm^3
• Polarizability: 36.486263 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds