N-(3-hydroxypropyl)-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 212292
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C22H23NO6/c1-14-19(28-13-20(25)23-10-3-11-24)9-8-17-18(12-21(26)29-22(14)17)15-4-6-16(27-2)7-5-15/h4-9,12,24H,3,10-11,13H2,1-2H3,(H,23,25)
• InChIKey: LKKJWTMSCDGSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164268202
• PubChem CID: 4964573

CALCULATED PROPERTIES

• Acid pKa: 14.565856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6792115
• LogD (pH = 7.4): 1.6792115
• Log P: 1.6792115
• Molar Refractivity: 117.0301 cm^3
• Polarizability: 41.301357 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