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

• ChemBase ID: 213899
• Molecular Formular: C23H20N2O5
• Molecular Mass: 404.4153
• Monoisotopic Mass: 404.13722175
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C23H20N2O5/c1-11-13(3)29-19-10-20-16(8-15(11)19)12(2)17(23(28)30-20)9-21(26)25-18-7-5-4-6-14(18)22(24)27/h4-8,10H,9H2,1-3H3,(H2,24,27)(H,25,26)
• InChIKey: UTGFRYZCBNSDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269809
• PubChem CID: 4869104

CALCULATED PROPERTIES

• Acid pKa: 10.910202
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4096782
• LogD (pH = 7.4): 3.4095461
• Log P: 3.40968
• Molar Refractivity: 112.8418 cm^3
• Polarizability: 42.752525 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds