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

• ChemBase ID: 213440
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCCCO)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: OCCCNC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC)C
• InChI: InChI=1S/C22H23NO6/c1-14(22(26)23-10-3-11-24)28-17-8-9-18-19(13-21(25)29-20(18)12-17)15-4-6-16(27-2)7-5-15/h4-9,12-14,24H,3,10-11H2,1-2H3,(H,23,26)
• InChIKey: UNIGUVKVUXFSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269350
• PubChem CID: 4967303

CALCULATED PROPERTIES

• Acid pKa: 14.482102
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7345544
• LogD (pH = 7.4): 1.7345544
• Log P: 1.7345544
• Molar Refractivity: 116.4828 cm^3
• Polarizability: 41.37446 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