3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(prop-2-en-1-yl)propanamide

• ChemBase ID: 198149
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCC=C
• Canonical SMILES: Cc1c(CCC(=O)NCC=C)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C19H19NO4/c1-4-7-20-18(21)6-5-13-12(3)15-8-14-11(2)10-23-16(14)9-17(15)24-19(13)22/h4,8-10H,1,5-7H2,2-3H3,(H,20,21)
• InChIKey: AYILFXXOFAPMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(prop-2-en-1-yl)propanamide

Database IDs

• PubChem SID: 164254059
• PubChem CID: 1752560

CALCULATED PROPERTIES

• Acid pKa: 14.981486
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8677275
• LogD (pH = 7.4): 2.8677282
• Log P: 2.8677282
• Molar Refractivity: 90.819 cm^3
• Polarizability: 35.692078 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