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

• ChemBase ID: 218072
• Molecular Formular: C25H18N2O4
• Molecular Mass: 410.42142
• Monoisotopic Mass: 410.12665707
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)Nc1cccnc1
• InChI: InChI=1S/C25H18N2O4/c1-15-18-10-20-21(16-6-3-2-4-7-16)14-30-22(20)12-23(18)31-25(29)19(15)11-24(28)27-17-8-5-9-26-13-17/h2-10,12-14H,11H2,1H3,(H,27,28)
• InChIKey: XINHZONLMUXYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273982
• PubChem CID: 16408053

CALCULATED PROPERTIES

• Acid pKa: 10.906643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5970802
• LogD (pH = 7.4): 3.6251009
• Log P: 3.6256099
• Molar Refractivity: 116.5518 cm^3
• Polarizability: 46.466473 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