N-[3-(dimethylamino)propyl]-2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}propanamide

• ChemBase ID: 211996
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCCCN(C)C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(C(=O)NCCCN(C)C)C
• InChI: InChI=1S/C24H28N2O5/c1-16(24(28)25-12-5-13-26(2)3)30-19-10-11-20-21(15-23(27)31-22(20)14-19)17-6-8-18(29-4)9-7-17/h6-11,14-16H,5,12-13H2,1-4H3,(H,25,28)
• InChIKey: BNYLAWCLPNCWKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267906
• PubChem CID: 4839572

CALCULATED PROPERTIES

• Acid pKa: 14.732387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8805512
• LogD (pH = 7.4): 0.5506479
• Log P: 2.443301
• Molar Refractivity: 128.2096 cm^3
• Polarizability: 45.944145 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds