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

• ChemBase ID: 214000
• Molecular Formular: C25H26N2O4
• Molecular Mass: 418.48494
• Monoisotopic Mass: 418.18925732
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)C
• InChI: InChI=1S/C25H26N2O4/c1-16-18-12-20-21(17-8-5-4-6-9-17)15-30-22(20)14-23(18)31-25(29)19(16)13-24(28)26-10-7-11-27(2)3/h4-6,8-9,12,14-15H,7,10-11,13H2,1-3H3,(H,26,28)
• InChIKey: BNAKVKWYUPZUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269910
• PubChem CID: 4869285

CALCULATED PROPERTIES

• Acid pKa: 14.788013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41953427
• LogD (pH = 7.4): 1.0116646
• Log P: 2.904318
• Molar Refractivity: 120.0348 cm^3
• Polarizability: 48.525642 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