N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 223361
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCC1=CCCCC1
• InChI: InChI=1S/C23H25NO4/c1-14-13-27-20-12-21-18(10-17(14)20)15(2)19(23(26)28-21)11-22(25)24-9-8-16-6-4-3-5-7-16/h6,10,12-13H,3-5,7-9,11H2,1-2H3,(H,24,25)
• InChIKey: JAWMZBDMGLDWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164279271
• PubChem CID: 49652166

CALCULATED PROPERTIES

• Acid pKa: 14.777948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7672286
• LogD (pH = 7.4): 3.7672286
• Log P: 3.7672286
• Molar Refractivity: 108.3283 cm^3
• Polarizability: 42.33197 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds