N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 211382
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCc2c(=O)oc3c(c2C)ccc(c3)O)ccc1OC
• InChI: InChI=1S/C23H25NO6/c1-14-17-6-5-16(25)13-20(17)30-23(27)18(14)7-9-22(26)24-11-10-15-4-8-19(28-2)21(12-15)29-3/h4-6,8,12-13,25H,7,9-11H2,1-3H3,(H,24,26)
• InChIKey: LBBJYGWZKHOVSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267292
• PubChem CID: 6217151

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8558798
• LogD (pH = 7.4): 2.7067919
• Log P: 2.8581603
• Molar Refractivity: 112.0489 cm^3
• Polarizability: 43.206566 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds