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

• ChemBase ID: 213833
• Molecular Formular: C23H20N2O5
• Molecular Mass: 404.4153
• Monoisotopic Mass: 404.13722175
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H20N2O5/c1-12-11-29-19-10-20-17(9-16(12)19)13(2)14(23(28)30-20)7-8-21(26)25-18-6-4-3-5-15(18)22(24)27/h3-6,9-11H,7-8H2,1-2H3,(H2,24,27)(H,25,26)
• InChIKey: LPHPORBKJVUXIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269743
• PubChem CID: 4868997

CALCULATED PROPERTIES

• Acid pKa: 12.634088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6546872
• LogD (pH = 7.4): 3.654685
• Log P: 3.6546872
• Molar Refractivity: 112.2931 cm^3
• Polarizability: 42.830105 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