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

• ChemBase ID: 212715
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C25H29NO6/c1-15-18-7-10-20(29-3)16(2)24(18)32-25(28)19(15)8-11-23(27)26-13-12-17-6-9-21(30-4)22(14-17)31-5/h6-7,9-10,14H,8,11-13H2,1-5H3,(H,26,27)
• InChIKey: DRPBZPASUHXKHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268625
• PubChem CID: 4965686

CALCULATED PROPERTIES

• Acid pKa: 15.1883545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5174751
• LogD (pH = 7.4): 3.5174756
• Log P: 3.5174756
• Molar Refractivity: 121.5724 cm^3
• Polarizability: 46.878902 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds