N-[3-(dimethylamino)propyl]-2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase ID: 220170
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)c1ccc(OCC(=O)NCCCN(C)C)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)c1ccc(cc1)OCC(=O)NCCCN(C)C
• InChI: InChI=1S/C23H26N2O5/c1-25(2)12-4-11-24-22(26)15-29-18-7-5-16(6-8-18)20-14-17-13-19(28-3)9-10-21(17)30-23(20)27/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,24,26)
• InChIKey: KNDUCBXFEAZNIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-2-[4-(6-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

Database IDs

• PubChem SID: 164276080
• PubChem CID: 17572006

CALCULATED PROPERTIES

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.882201
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2144263
• LogD (pH = 7.4): 0.21677284
• Log P: 2.1094258
• Molar Refractivity: 114.6151 cm^3
• Polarizability: 44.177334 Å^3
• Polar Surface Area: 77.1 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds