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

• ChemBase ID: 212013
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C21H26N2O4/c1-13-12-26-18-11-19-17(10-16(13)18)14(2)15(21(25)27-19)6-7-20(24)22-8-5-9-23(3)4/h10-12H,5-9H2,1-4H3,(H,22,24)
• InChIKey: MXUHYJHDZBXSJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267923
• PubChem CID: 4839607

CALCULATED PROPERTIES

• Acid pKa: 15.310509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1087705
• LogD (pH = 7.4): 0.32242924
• Log P: 2.215083
• Molar Refractivity: 104.5408 cm^3
• Polarizability: 41.143982 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