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

• ChemBase ID: 211911
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(NCCN1CCOCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H26N2O5/c1-14-13-28-19-12-20-18(11-17(14)19)15(2)16(22(26)29-20)3-4-21(25)23-5-6-24-7-9-27-10-8-24/h11-13H,3-10H2,1-2H3,(H,23,25)
• InChIKey: FRQPPMMXJRFDLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(morpholin-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[2-(morpholin-4-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164267821
• PubChem CID: 4839381

CALCULATED PROPERTIES

• Acid pKa: 15.169295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1415334
• LogD (pH = 7.4): 1.9088416
• Log P: 1.9366226
• Molar Refractivity: 108.7499 cm^3
• Polarizability: 42.95341 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds