N-[3-(dimethylamino)propyl]-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 213051
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCCCN(C)C
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCCCN(C)C
• InChI: InChI=1S/C20H28N2O4/c1-13-15-7-9-17(25-5)14(2)19(15)26-20(24)16(13)8-10-18(23)21-11-6-12-22(3)4/h7,9H,6,8,10-12H2,1-5H3,(H,21,23)
• InChIKey: NTWIEXVXMPWHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide

Database IDs

• PubChem SID: 164268961
• PubChem CID: 4966474

CALCULATED PROPERTIES

• Acid pKa: 15.490412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4255651
• LogD (pH = 7.4): 0.0056345575
• Log P: 1.8982881
• Molar Refractivity: 102.1629 cm^3
• Polarizability: 39.292835 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