N-[3-(dimethylamino)propyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 219053
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCCCN(C)C)C
• Canonical SMILES: CN(CCCNC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)C
• InChI: InChI=1S/C22H28N2O4/c1-12-10-17-20(21-19(12)13(2)15(4)27-21)14(3)16(22(26)28-17)11-18(25)23-8-7-9-24(5)6/h10H,7-9,11H2,1-6H3,(H,23,25)
• InChIKey: IOSKIYIDUQEQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164274963
• PubChem CID: 4967891

CALCULATED PROPERTIES

• Acid pKa: 14.726993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8403556
• LogD (pH = 7.4): 0.5908433
• Log P: 2.483497
• Molar Refractivity: 110.1307 cm^3
• Polarizability: 42.832016 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