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

• ChemBase ID: 211018
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC1CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NC1CC1
• InChI: InChI=1S/C18H17NO4/c1-9-8-22-15-7-16-13(5-12(9)15)10(2)14(18(21)23-16)6-17(20)19-11-3-4-11/h5,7-8,11H,3-4,6H2,1-2H3,(H,19,20)
• InChIKey: CTKUCGHTVIUZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266928
• PubChem CID: 4837360

CALCULATED PROPERTIES

• Acid pKa: 14.631567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1574743
• LogD (pH = 7.4): 2.1574743
• Log P: 2.1574743
• Molar Refractivity: 84.2665 cm^3
• Polarizability: 33.364918 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds