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

• ChemBase ID: 219774
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)(C)C)C
• InChI: InChI=1S/C22H28N2O4/c1-13-10-27-18-9-19-16(7-15(13)18)14(2)17(21(26)28-19)8-20(25)23-11-22(3,4)12-24(5)6/h7,9-10H,8,11-12H2,1-6H3,(H,23,25)
• InChIKey: ZKNBJCVJUZMBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide
• IUPAC Traditional name: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide

Database IDs

• PubChem SID: 164275684
• PubChem CID: 16409666

CALCULATED PROPERTIES

• Acid pKa: 14.791852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.58877164
• LogD (pH = 7.4): 0.8287946
• Log P: 2.7421892
• Molar Refractivity: 108.6991 cm^3
• Polarizability: 42.98628 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds