3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3,4,5-trimethoxyphenyl)propanamide

• ChemBase ID: 218282
• Molecular Formular: C23H25NO7
• Molecular Mass: 427.4471
• Monoisotopic Mass: 427.16310215
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C23H25NO7/c1-13-16-7-6-15(27-2)12-18(16)31-23(26)17(13)8-9-21(25)24-14-10-19(28-3)22(30-5)20(11-14)29-4/h6-7,10-12H,8-9H2,1-5H3,(H,24,25)
• InChIKey: ZJYQTHMBKOBNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(3,4,5-trimethoxyphenyl)propanamide

Database IDs

• PubChem SID: 164274192
• PubChem CID: 16408255

CALCULATED PROPERTIES

• Acid pKa: 13.884114
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8508172
• LogD (pH = 7.4): 2.850817
• Log P: 2.8508172
• Molar Refractivity: 115.1852 cm^3
• Polarizability: 43.96782 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds