N-(1H-1,3-benzodiazol-2-yl)-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 219017
• Molecular Formular: C24H21N3O4
• Molecular Mass: 415.44124
• Monoisotopic Mass: 415.15320617
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)Nc1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H21N3O4/c1-11-9-18-21(22-20(11)12(2)14(4)30-22)13(3)15(23(29)31-18)10-19(28)27-24-25-16-7-5-6-8-17(16)26-24/h5-9H,10H2,1-4H3,(H2,25,26,27,28)
• InChIKey: RQMUBQYZENPULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164274927
• PubChem CID: 16408944

CALCULATED PROPERTIES

• Acid pKa: 9.595504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3924627
• LogD (pH = 7.4): 4.3903913
• Log P: 4.392969
• Molar Refractivity: 117.1884 cm^3
• Polarizability: 46.00581 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds