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

• ChemBase ID: 217692
• Molecular Formular: C25H26N2O4
• Molecular Mass: 418.48494
• Monoisotopic Mass: 418.18925732
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)C
• InChI: InChI=1S/C25H26N2O4/c1-16-18(9-10-24(28)26-11-12-27(2)3)25(29)31-23-14-22-20(13-19(16)23)21(15-30-22)17-7-5-4-6-8-17/h4-8,13-15H,9-12H2,1-3H3,(H,26,28)
• InChIKey: BZQIPTWGEDHOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273602
• PubChem CID: 16407689

CALCULATED PROPERTIES

• Acid pKa: 15.436037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4007777
• LogD (pH = 7.4): 2.149272
• Log P: 3.288927
• Molar Refractivity: 119.7704 cm^3
• Polarizability: 48.525696 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds