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

• ChemBase ID: 219893
• Molecular Formular: C25H24N2O5
• Molecular Mass: 432.46846
• Monoisotopic Mass: 432.16852188
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1c(C(=O)N)cccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C25H24N2O5/c1-12-15(4)31-22-14(3)23-19(11-18(12)22)13(2)16(25(30)32-23)9-10-21(28)27-20-8-6-5-7-17(20)24(26)29/h5-8,11H,9-10H2,1-4H3,(H2,26,29)(H,27,28)
• InChIKey: HKFOYFIXSOSRGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275803
• PubChem CID: 4967949

CALCULATED PROPERTIES

• Acid pKa: 12.634088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.36767
• LogD (pH = 7.4): 4.3676677
• Log P: 4.36767
• Molar Refractivity: 122.484 cm^3
• Polarizability: 46.356777 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds