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

• ChemBase ID: 195663
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H23NO4/c1-4-5-8-21-19(22)7-6-14-13(3)16-9-15-12(2)11-24-17(15)10-18(16)25-20(14)23/h9-11H,4-8H2,1-3H3,(H,21,22)
• InChIKey: HRWMEICYTAXKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251573
• PubChem CID: 1799113

CALCULATED PROPERTIES

• Acid pKa: 15.229822
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4603765
• LogD (pH = 7.4): 3.4603775
• Log P: 3.4603775
• Molar Refractivity: 95.5299 cm^3
• Polarizability: 37.775078 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