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

• ChemBase ID: 218588
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C19H22N2O4/c1-11-10-24-16-9-17-14(7-13(11)16)12(2)15(19(23)25-17)8-18(22)20-5-6-21(3)4/h7,9-10H,5-6,8H2,1-4H3,(H,20,22)
• InChIKey: HBTREJLVKXENQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274498
• PubChem CID: 16408542

CALCULATED PROPERTIES

• Acid pKa: 14.73839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1775888
• LogD (pH = 7.4): 0.5709062
• Log P: 1.7105544
• Molar Refractivity: 95.0744 cm^3
• Polarizability: 37.460403 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds