N-(1H-1,3-benzodiazol-2-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 217920
• Molecular Formular: C24H23N3O5
• Molecular Mass: 433.45652
• Monoisotopic Mass: 433.16377085
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)COc1c2c(c3c(OC(CC3)(C)C)c1)oc(=O)cc2C
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C24H23N3O5/c1-13-10-20(29)31-22-14-8-9-24(2,3)32-17(14)11-18(21(13)22)30-12-19(28)27-23-25-15-6-4-5-7-16(15)26-23/h4-7,10-11H,8-9,12H2,1-3H3,(H2,25,26,27,28)
• InChIKey: NGUSDKDYLGLUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164273830
• PubChem CID: 16407909

CALCULATED PROPERTIES

• Acid pKa: 9.433862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.831319
• LogD (pH = 7.4): 3.828081
• Log P: 3.831814
• Molar Refractivity: 118.4703 cm^3
• Polarizability: 46.09416 Å^3
• Polar Surface Area: 102.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds