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

• ChemBase ID: 212754
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCN1CCOCC1
• InChI: InChI=1S/C22H26N2O5/c1-13-15(3)28-19-12-20-17(10-16(13)19)14(2)18(22(26)29-20)11-21(25)23-4-5-24-6-8-27-9-7-24/h10,12H,4-9,11H2,1-3H3,(H,23,25)
• InChIKey: FVRQITDNACGWSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268664
• PubChem CID: 4965785

CALCULATED PROPERTIES

• Acid pKa: 14.702857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86787486
• LogD (pH = 7.4): 1.6616503
• Log P: 1.6916152
• Molar Refractivity: 109.2986 cm^3
• Polarizability: 42.875748 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