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

• ChemBase ID: 212333
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCCN1CCOCC1
• InChI: InChI=1S/C22H26N2O5/c1-14-13-28-19-12-20-17(10-16(14)19)15(2)18(22(26)29-20)11-21(25)23-4-3-5-24-6-8-27-9-7-24/h10,12-13H,3-9,11H2,1-2H3,(H,23,25)
• InChIKey: XSGNMYXFCLNUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268243
• PubChem CID: 4964671

CALCULATED PROPERTIES

• Acid pKa: 14.76078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.038849905
• LogD (pH = 7.4): 1.405352
• Log P: 1.5520136
• Molar Refractivity: 109.0143 cm^3
• Polarizability: 42.953342 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