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

• ChemBase ID: 219678
• Molecular Formular: C28H32N2O4
• Molecular Mass: 460.56468
• Monoisotopic Mass: 460.23620751
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)(C)C)C
• InChI: InChI=1S/C28H32N2O4/c1-18-20(11-12-26(31)29-16-28(2,3)17-30(4)5)27(32)34-25-14-24-22(13-21(18)25)23(15-33-24)19-9-7-6-8-10-19/h6-10,13-15H,11-12,16-17H2,1-5H3,(H,29,31)
• InChIKey: ARADPMPKDKKVRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275588
• PubChem CID: 16409569

CALCULATED PROPERTIES

• Acid pKa: 15.6024065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9895976
• LogD (pH = 7.4): 2.4071672
• Log P: 4.320562
• Molar Refractivity: 133.3951 cm^3
• Polarizability: 54.06318 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