N-(1H-1,3-benzodiazol-2-yl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 217134
• Molecular Formular: C24H21N3O4
• Molecular Mass: 415.44124
• Monoisotopic Mass: 415.15320617
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1nc3c([nH]1)cccc3)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C24H21N3O4/c1-12-11-30-21-14(3)22-17(10-16(12)21)13(2)15(23(29)31-22)8-9-20(28)27-24-25-18-6-4-5-7-19(18)26-24/h4-7,10-11H,8-9H2,1-3H3,(H2,25,26,27,28)
• InChIKey: BIKNXBWNBQJNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164273044
• PubChem CID: 8016538

CALCULATED PROPERTIES

• Acid pKa: 9.686939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6374717
• LogD (pH = 7.4): 4.63591
• Log P: 4.6379766
• Molar Refractivity: 116.6397 cm^3
• Polarizability: 46.084652 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds