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

• ChemBase ID: 196359
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCc1ccccc1
• InChI: InChI=1S/C25H25NO4/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/h4-8,13-14H,9-12H2,1-3H3,(H,26,27)
• InChIKey: BTBNSYNIMGOAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252269
• PubChem CID: 1800684

CALCULATED PROPERTIES

• Acid pKa: 15.2691145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3491735
• LogD (pH = 7.4): 4.349174
• Log P: 4.349174
• Molar Refractivity: 116.1736 cm^3
• Polarizability: 45.457882 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