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

• ChemBase ID: 211074
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCN(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: CN(CCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)C
• InChI: InChI=1S/C22H28N2O4/c1-13-12-27-20-15(3)21-18(11-17(13)20)14(2)16(22(26)28-21)7-8-19(25)23-9-6-10-24(4)5/h11-12H,6-10H2,1-5H3,(H,23,25)
• InChIKey: RXPWRZFSVMAMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266984
• PubChem CID: 4837498

CALCULATED PROPERTIES

• Acid pKa: 15.392234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5953491
• LogD (pH = 7.4): 0.8358506
• Log P: 2.7285042
• Molar Refractivity: 109.582 cm^3
• Polarizability: 42.910275 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds