3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(4-methylphenyl)propanamide

• ChemBase ID: 196801
• 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)Nc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H21NO4/c1-13-4-6-16(7-5-13)24-22(25)9-8-17-15(3)19-10-18-14(2)12-27-20(18)11-21(19)28-23(17)26/h4-7,10-12H,8-9H2,1-3H3,(H,24,25)
• InChIKey: YSFYRVGMQNMNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(4-methylphenyl)propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(4-methylphenyl)propanamide

Database IDs

• PubChem SID: 164252711
• PubChem CID: 1749635

CALCULATED PROPERTIES

• Acid pKa: 14.551024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6674685
• LogD (pH = 7.4): 4.6674685
• Log P: 4.6674685
• Molar Refractivity: 108.2559 cm^3
• Polarizability: 41.760258 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