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

• ChemBase ID: 196499
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C21H25NO4/c1-12(2)7-8-22-20(23)6-5-15-14(4)17-9-16-13(3)11-25-18(16)10-19(17)26-21(15)24/h9-12H,5-8H2,1-4H3,(H,22,23)
• InChIKey: OSYZLSROIIVETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252409
• PubChem CID: 1801027

CALCULATED PROPERTIES

• Acid pKa: 15.290684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7473955
• LogD (pH = 7.4): 3.7473967
• Log P: 3.7473967
• Molar Refractivity: 100.0785 cm^3
• Polarizability: 39.617363 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