N-(furan-2-ylmethyl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 211010
• Molecular Formular: C21H19NO5
• Molecular Mass: 365.37926
• Monoisotopic Mass: 365.12632271
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCc1occc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCc1ccco1
• InChI: InChI=1S/C21H19NO5/c1-11-13(3)26-18-9-19-16(7-15(11)18)12(2)17(21(24)27-19)8-20(23)22-10-14-5-4-6-25-14/h4-7,9H,8,10H2,1-3H3,(H,22,23)
• InChIKey: JIUQPSGZSWKRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266920
• PubChem CID: 4837341

CALCULATED PROPERTIES

• Acid pKa: 13.107747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6761909
• LogD (pH = 7.4): 2.6761901
• Log P: 2.6761909
• Molar Refractivity: 99.2085 cm^3
• Polarizability: 38.63459 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds