N-(2-methylpropyl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 212358
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: CC(CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)C
• InChI: InChI=1S/C21H25NO4/c1-11(2)9-22-18(23)7-6-15-13(4)17-8-16-12(3)10-25-19(16)14(5)20(17)26-21(15)24/h8,10-11H,6-7,9H2,1-5H3,(H,22,23)
• InChIKey: RCJHERRSMOUAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(2-methylpropyl)-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164268268
• PubChem CID: 4964739

CALCULATED PROPERTIES

• Acid pKa: 15.311168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.894201
• LogD (pH = 7.4): 3.894203
• Log P: 3.8942032
• Molar Refractivity: 100.4417 cm^3
• Polarizability: 39.54132 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