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

• ChemBase ID: 212558
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCN(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CN(CCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C23H30N2O4/c1-13-16(4)28-21-15(3)22-19(12-18(13)21)14(2)17(23(27)29-22)8-9-20(26)24-10-7-11-25(5)6/h12H,7-11H2,1-6H3,(H,24,26)
• InChIKey: CZYCLPVCOJPCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268468
• PubChem CID: 4965207

CALCULATED PROPERTIES

• Acid pKa: 15.402287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39578778
• LogD (pH = 7.4): 1.035412
• Log P: 2.9280655
• Molar Refractivity: 114.7317 cm^3
• Polarizability: 44.67394 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