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

• ChemBase ID: 197142
• Molecular Formular: C25H29NO4
• Molecular Mass: 407.50206
• Monoisotopic Mass: 407.20965841
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCC1=CCCCC1
• InChI: InChI=1S/C25H29NO4/c1-15-17(3)29-22-14-23-21(13-20(15)22)16(2)19(25(28)30-23)9-10-24(27)26-12-11-18-7-5-4-6-8-18/h7,13-14H,4-6,8-12H2,1-3H3,(H,26,27)
• InChIKey: GFNRMVQIJROLIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253052
• PubChem CID: 1750491

CALCULATED PROPERTIES

• Acid pKa: 15.342038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4113574
• LogD (pH = 7.4): 4.4113584
• Log P: 4.4113584
• Molar Refractivity: 118.079 cm^3
• Polarizability: 45.93927 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