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

• ChemBase ID: 198048
• 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)NC(CC)C
• Canonical SMILES: CCC(NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C21H25NO4/c1-6-11(2)22-20(23)8-7-15-13(4)17-9-16-12(3)14(5)25-18(16)10-19(17)26-21(15)24/h9-11H,6-8H2,1-5H3,(H,22,23)
• InChIKey: VVEXRDHGJASLNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253958
• PubChem CID: 3275786

CALCULATED PROPERTIES

• Acid pKa: 15.131313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6319437
• LogD (pH = 7.4): 3.6319451
• Log P: 3.6319451
• Molar Refractivity: 100.4974 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