3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[3-(morpholin-4-yl)propyl]propanamide

• ChemBase ID: 213578
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(NCCCN1CCOCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C23H28N2O5/c1-15-14-29-20-13-21-19(12-18(15)20)16(2)17(23(27)30-21)4-5-22(26)24-6-3-7-25-8-10-28-11-9-25/h12-14H,3-11H2,1-2H3,(H,24,26)
• InChIKey: VSYKDZOBACWREW-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-(morpholin-4-yl)propyl]propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[3-(morpholin-4-yl)propyl]propanamide

Database IDs

• PubChem SID: 164269488
• PubChem CID: 4868500

CALCULATED PROPERTIES

• Acid pKa: 15.26972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4834176
• LogD (pH = 7.4): 1.8499206
• Log P: 1.9965823
• Molar Refractivity: 113.6153 cm^3
• Polarizability: 44.79334 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds