N-(3-hydroxypropyl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 211188
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCO)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: Cc1c(CC(=O)NCCCO)c(=O)oc2c1cc1c(C)c(oc1c2C)C
• InChI: InChI=1S/C20H23NO5/c1-10-13(4)25-18-12(3)19-15(8-14(10)18)11(2)16(20(24)26-19)9-17(23)21-6-5-7-22/h8,22H,5-7,9H2,1-4H3,(H,21,23)
• InChIKey: GCNBIUWTWUOONG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164267098
• PubChem CID: 4837764

CALCULATED PROPERTIES

• Acid pKa: 14.6905365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7747502
• LogD (pH = 7.4): 1.7747502
• Log P: 1.7747502
• Molar Refractivity: 98.4039 cm^3
• Polarizability: 38.24702 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