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

• ChemBase ID: 212423
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCCCN(C)C)C)cc2)c1ccccc1
• Canonical SMILES: CN(CCCNC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)C
• InChI: InChI=1S/C23H26N2O4/c1-16(23(27)24-12-7-13-25(2)3)28-18-10-11-19-20(17-8-5-4-6-9-17)15-22(26)29-21(19)14-18/h4-6,8-11,14-16H,7,12-13H2,1-3H3,(H,24,27)
• InChIKey: YOIVTEYMVHYJTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268333
• PubChem CID: 4964905

CALCULATED PROPERTIES

• Acid pKa: 14.741032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72287995
• LogD (pH = 7.4): 0.7083192
• Log P: 2.6009722
• Molar Refractivity: 121.7464 cm^3
• Polarizability: 43.424244 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