N-(3-hydroxypropyl)-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}propanamide

• ChemBase ID: 213477
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(C(=O)NCCCO)C
• Canonical SMILES: OCCCNC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC)C
• InChI: InChI=1S/C23H25NO6/c1-14-20(29-15(2)23(27)24-11-4-12-25)10-9-18-19(13-21(26)30-22(14)18)16-5-7-17(28-3)8-6-16/h5-10,13,15,25H,4,11-12H2,1-3H3,(H,24,27)
• InChIKey: DNFWQAGSARYFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}propanamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}propanamide

Database IDs

• PubChem SID: 164269387
• PubChem CID: 4967396

CALCULATED PROPERTIES

• Acid pKa: 14.584434
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2479758
• LogD (pH = 7.4): 2.2479758
• Log P: 2.2479758
• Molar Refractivity: 121.524 cm^3
• Polarizability: 43.137688 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds