N-[3-(dimethylamino)propyl]-3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 213802
• Molecular Formular: C26H28N2O4
• Molecular Mass: 432.51152
• Monoisotopic Mass: 432.20490739
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)C
• InChI: InChI=1S/C26H28N2O4/c1-17-19(10-11-25(29)27-12-7-13-28(2)3)26(30)32-24-15-23-21(14-20(17)24)22(16-31-23)18-8-5-4-6-9-18/h4-6,8-9,14-16H,7,10-13H2,1-3H3,(H,27,29)
• InChIKey: LMJYKNNPVSSLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164269712
• PubChem CID: 4868950

CALCULATED PROPERTIES

• Acid pKa: 15.533451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.025033498
• LogD (pH = 7.4): 1.4562331
• Log P: 3.3488867
• Molar Refractivity: 124.6358 cm^3
• Polarizability: 50.37144 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds