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

• ChemBase ID: 213084
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C20H23NO4/c1-9(2)21-17(22)8-16-11(4)15-7-14-10(3)13(6)24-18(14)12(5)19(15)25-20(16)23/h7,9H,8H2,1-6H3,(H,21,22)
• InChIKey: SMXMUMKGGYDOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268994
• PubChem CID: 4966548

CALCULATED PROPERTIES

• Acid pKa: 14.692463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1782756
• LogD (pH = 7.4): 3.1782756
• Log P: 3.1782756
• Molar Refractivity: 96.4136 cm^3
• Polarizability: 37.620617 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds