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

• ChemBase ID: 197169
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C21H25NO4/c1-11(2)10-22-20(23)7-6-15-13(4)17-8-16-12(3)14(5)25-18(16)9-19(17)26-21(15)24/h8-9,11H,6-7,10H2,1-5H3,(H,22,23)
• InChIKey: XDAKGJNGUIQJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253079
• PubChem CID: 1750546

CALCULATED PROPERTIES

• Acid pKa: 15.231636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.580341
• LogD (pH = 7.4): 3.580343
• Log P: 3.580343
• Molar Refractivity: 100.5502 cm^3
• Polarizability: 39.53865 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