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

• ChemBase ID: 197794
• Molecular Formular: C24H27NO4
• Molecular Mass: 393.47548
• Monoisotopic Mass: 393.19400835
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCC1=CCCCC1
• InChI: InChI=1S/C24H27NO4/c1-15-14-28-21-13-22-20(12-19(15)21)16(2)18(24(27)29-22)8-9-23(26)25-11-10-17-6-4-3-5-7-17/h6,12-14H,3-5,7-11H2,1-2H3,(H,25,26)
• InChIKey: QXQBLBVXBDCVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253704
• PubChem CID: 1751904

CALCULATED PROPERTIES

• Acid pKa: 15.331859
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2117963
• LogD (pH = 7.4): 4.211797
• Log P: 4.211797
• Molar Refractivity: 112.9293 cm^3
• Polarizability: 44.17511 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds