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

• ChemBase ID: 212442
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C20H24N2O4/c1-12-11-25-17-10-18-15(8-14(12)17)13(2)16(20(24)26-18)9-19(23)21-6-5-7-22(3)4/h8,10-11H,5-7,9H2,1-4H3,(H,21,23)
• InChIKey: VEZHXRKSYGLHQP-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)propyl]acetamide
• IUPAC Traditional name: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[3-(dimethylamino)propyl]acetamide

Database IDs

• PubChem SID: 164268352
• PubChem CID: 4964940

CALCULATED PROPERTIES

• Acid pKa: 14.7760515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5533383
• LogD (pH = 7.4): -0.12213938
• Log P: 1.7705141
• Molar Refractivity: 99.9398 cm^3
• Polarizability: 39.301933 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