N-[2-(morpholin-4-yl)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 214224
• Molecular Formular: C23H30N2O5
• Molecular Mass: 414.4947
• Monoisotopic Mass: 414.21547207
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCN1CCOCC1
• InChI: InChI=1S/C23H30N2O5/c1-15-17-12-16-4-5-23(2,3)30-19(16)14-20(17)29-22(27)18(15)13-21(26)24-6-7-25-8-10-28-11-9-25/h12,14H,4-11,13H2,1-3H3,(H,24,26)
• InChIKey: ZKMVSOPJJDGAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164270134
• PubChem CID: 4869685

CALCULATED PROPERTIES

• Acid pKa: 14.719097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0197064
• LogD (pH = 7.4): 1.8134818
• Log P: 1.8434467
• Molar Refractivity: 113.6974 cm^3
• Polarizability: 44.06412 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds