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

• ChemBase ID: 212392
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCCO)cc2)c1ccc(cc1)OC
• Canonical SMILES: OCCCNC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C21H21NO6/c1-26-15-5-3-14(4-6-15)18-12-21(25)28-19-11-16(7-8-17(18)19)27-13-20(24)22-9-2-10-23/h3-8,11-12,23H,2,9-10,13H2,1H3,(H,22,24)
• InChIKey: GEUYQECWLJOOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268302
• PubChem CID: 4964828

CALCULATED PROPERTIES

• Acid pKa: 14.456819
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1657902
• LogD (pH = 7.4): 1.1657901
• Log P: 1.1657902
• Molar Refractivity: 111.9889 cm^3
• Polarizability: 39.53873 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