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

• ChemBase ID: 212088
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(C(=O)NCCCN(C)C)C
• Canonical SMILES: CN(CCCNC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)C)C
• InChI: InChI=1S/C24H28N2O4/c1-16-21(29-17(2)24(28)25-13-8-14-26(3)4)12-11-19-20(15-22(27)30-23(16)19)18-9-6-5-7-10-18/h5-7,9-12,15,17H,8,13-14H2,1-4H3,(H,25,28)
• InChIKey: ITQMTVBLINFLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267998
• PubChem CID: 4839775

CALCULATED PROPERTIES

• Acid pKa: 14.831877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20945856
• LogD (pH = 7.4): 1.2217406
• Log P: 3.1143935
• Molar Refractivity: 126.7876 cm^3
• Polarizability: 45.190968 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds