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

• ChemBase ID: 217805
• Molecular Formular: C26H26N2O5
• Molecular Mass: 446.49504
• Monoisotopic Mass: 446.18417194
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N(CC(=O)N(C)C)C
• Canonical SMILES: O=C(N(CC(=O)N(C)C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C26H26N2O5/c1-16-18(10-11-24(29)28(4)14-25(30)27(2)3)26(31)33-23-13-22-20(12-19(16)23)21(15-32-22)17-8-6-5-7-9-17/h5-9,12-13,15H,10-11,14H2,1-4H3
• InChIKey: VGBKVMZHEQPKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273715
• PubChem CID: 16407800

CALCULATED PROPERTIES

• Acid pKa: 19.558739
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6123512
• LogD (pH = 7.4): 2.6123514
• Log P: 2.6123514
• Molar Refractivity: 124.3482 cm^3
• Polarizability: 50.020103 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds