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

• ChemBase ID: 213490
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(C(=O)NCCCN(C)C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCCCN(C)C)C
• InChI: InChI=1S/C25H30N2O5/c1-16-22(31-17(2)25(29)26-13-6-14-27(3)4)12-11-20-21(15-23(28)32-24(16)20)18-7-9-19(30-5)10-8-18/h7-12,15,17H,6,13-14H2,1-5H3,(H,26,29)
• InChIKey: WOTSMTODWCSEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269400
• PubChem CID: 4967444

CALCULATED PROPERTIES

• Acid pKa: 14.823492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36712983
• LogD (pH = 7.4): 1.0640693
• Log P: 2.9567223
• Molar Refractivity: 133.2508 cm^3
• Polarizability: 47.70983 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