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

• ChemBase ID: 197799
• Molecular Formular: C23H21NO4
• Molecular Mass: 375.41714
• Monoisotopic Mass: 375.14705816
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H21NO4/c1-13-5-4-6-16(9-13)24-22(25)8-7-17-15(3)19-10-18-14(2)12-27-20(18)11-21(19)28-23(17)26/h4-6,9-12H,7-8H2,1-3H3,(H,24,25)
• InChIKey: BOXYWKXFQQTSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(3-methylphenyl)propanamide

Database IDs

• PubChem SID: 164253709
• PubChem CID: 1751915

CALCULATED PROPERTIES

• Acid pKa: 14.203148
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6674685
• LogD (pH = 7.4): 4.667468
• Log P: 4.6674685
• Molar Refractivity: 108.2559 cm^3
• Polarizability: 41.760677 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds