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

• ChemBase ID: 213137
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCc1cnccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCc1cccnc1
• InChI: InChI=1S/C22H20N2O4/c1-12-14(3)27-19-9-20-17(7-16(12)19)13(2)18(22(26)28-20)8-21(25)24-11-15-5-4-6-23-10-15/h4-7,9-10H,8,11H2,1-3H3,(H,24,25)
• InChIKey: PYBLYPQUQOLQKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269047
• PubChem CID: 4966666

CALCULATED PROPERTIES

• Acid pKa: 14.496907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3257327
• LogD (pH = 7.4): 2.397258
• Log P: 2.3982718
• Molar Refractivity: 104.6607 cm^3
• Polarizability: 40.864513 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds