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

• ChemBase ID: 197206
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCC=C
• Canonical SMILES: Cc1c(CCC(=O)NCC=C)c(=O)oc2c1cc1c(C)c(oc1c2)C
• InChI: InChI=1S/C20H21NO4/c1-5-8-21-19(22)7-6-14-12(3)16-9-15-11(2)13(4)24-17(15)10-18(16)25-20(14)23/h5,9-10H,1,6-8H2,2-4H3,(H,21,22)
• InChIKey: KHXBOPSAKYSWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253116
• PubChem CID: 1750630

CALCULATED PROPERTIES

• Acid pKa: 14.993651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0672889
• LogD (pH = 7.4): 3.0672896
• Log P: 3.0672896
• Molar Refractivity: 95.9687 cm^3
• Polarizability: 37.455643 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