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

• ChemBase ID: 196272
• 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)NCCCC
• Canonical SMILES: CCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C21H25NO4/c1-5-6-9-22-20(23)8-7-15-13(3)17-10-16-12(2)14(4)25-18(16)11-19(17)26-21(15)24/h10-11H,5-9H2,1-4H3,(H,22,23)
• InChIKey: MYCFIBAAHXJNEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252182
• PubChem CID: 1800485

CALCULATED PROPERTIES

• Acid pKa: 15.241521
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6599379
• LogD (pH = 7.4): 3.6599388
• Log P: 3.6599388
• Molar Refractivity: 100.6796 cm^3
• Polarizability: 39.53865 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