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

• ChemBase ID: 218504
• Molecular Formular: C28H24N2O4
• Molecular Mass: 452.50116
• Monoisotopic Mass: 452.17360726
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C28H24N2O4/c1-18-21-14-23-24(19-8-4-3-5-9-19)17-33-25(23)16-26(21)34-28(32)22(18)15-27(31)30(2)13-11-20-10-6-7-12-29-20/h3-10,12,14,16-17H,11,13,15H2,1-2H3
• InChIKey: BKVRRQNRNDOOPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274414
• PubChem CID: 16408464

CALCULATED PROPERTIES

• Acid pKa: 14.766861
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8307018
• LogD (pH = 7.4): 3.8740907
• Log P: 3.8746753
• Molar Refractivity: 128.6799 cm^3
• Polarizability: 52.013084 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds