N-[3-(dimethylamino)propyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 211087
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCN(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CN(CCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C22H28N2O4/c1-12-15(4)27-20-14(3)21-17(10-16(12)20)13(2)18(22(26)28-21)11-19(25)23-8-7-9-24(5)6/h10H,7-9,11H2,1-6H3,(H,23,25)
• InChIKey: MRVHRHPYFNVTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164266997
• PubChem CID: 4837529

CALCULATED PROPERTIES

• Acid pKa: 14.779019
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8403555
• LogD (pH = 7.4): 0.5908433
• Log P: 2.483497
• Molar Refractivity: 110.1307 cm^3
• Polarizability: 42.831455 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