N-(1H-1,3-benzodiazol-2-yl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 217213
• Molecular Formular: C22H17N3O4
• Molecular Mass: 387.38808
• Monoisotopic Mass: 387.12190604
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)Cc1c(c2c(oc1=O)cc1c(c2)c(co1)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H17N3O4/c1-11-10-28-18-9-19-14(7-13(11)18)12(2)15(21(27)29-19)8-20(26)25-22-23-16-5-3-4-6-17(16)24-22/h3-7,9-10H,8H2,1-2H3,(H2,23,24,25,26)
• InChIKey: DPWACRQRPPNZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164273123
• PubChem CID: 8016623

CALCULATED PROPERTIES

• Acid pKa: 9.60436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6794806
• LogD (pH = 7.4): 3.6774645
• Log P: 3.6799865
• Molar Refractivity: 106.9975 cm^3
• Polarizability: 42.47427 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