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

• ChemBase ID: 217259
• Molecular Formular: C27H28N2O5
• Molecular Mass: 460.52162
• Monoisotopic Mass: 460.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C27H28N2O5/c1-16-18(3)33-24-14-25-22(12-21(16)24)17(2)23(27(31)34-25)13-26(30)28-20-6-4-19(5-7-20)15-29-8-10-32-11-9-29/h4-7,12,14H,8-11,13,15H2,1-3H3,(H,28,30)
• InChIKey: ORTMPKRWIIFQAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273169
• PubChem CID: 16407347

CALCULATED PROPERTIES

• Acid pKa: 10.944157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2621255
• LogD (pH = 7.4): 3.5231156
• Log P: 3.6319358
• Molar Refractivity: 131.3806 cm^3
• Polarizability: 50.60802 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds