N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 196875
• Molecular Formular: C28H27N3O5
• Molecular Mass: 485.53108
• Monoisotopic Mass: 485.19507098
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)CCc1c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C
• Canonical SMILES: O=C(Nc1c(C)n(n(c1=O)c1ccccc1)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C28H27N3O5/c1-15-18(4)35-23-14-24-22(13-21(15)23)16(2)20(28(34)36-24)11-12-25(32)29-26-17(3)30(5)31(27(26)33)19-9-7-6-8-10-19/h6-10,13-14H,11-12H2,1-5H3,(H,29,32)
• InChIKey: HXAHVKCGZZIEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164252785
• PubChem CID: 1749832

CALCULATED PROPERTIES

• Acid pKa: 12.481759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2964652
• LogD (pH = 7.4): 3.296462
• Log P: 3.2964654
• Molar Refractivity: 136.9289 cm^3
• Polarizability: 52.33619 Å^3
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds