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

• ChemBase ID: 213344
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NC1CC1)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(C(=O)NC1CC1)C
• InChI: InChI=1S/C22H21NO5/c1-13(22(25)23-15-5-6-15)27-17-9-10-18-19(12-21(24)28-20(18)11-17)14-3-7-16(26-2)8-4-14/h3-4,7-13,15H,5-6H2,1-2H3,(H,23,25)
• InChIKey: NYSWMDVOIOZBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269254
• PubChem CID: 4967100

CALCULATED PROPERTIES

• Acid pKa: 14.352715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8302612
• LogD (pH = 7.4): 2.8302612
• Log P: 2.8302612
• Molar Refractivity: 112.5363 cm^3
• Polarizability: 40.012646 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds