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

• ChemBase ID: 211518
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C20H21NO4/c1-10-12(3)24-17-9-18-16(8-15(10)17)11(2)14(20(23)25-18)6-7-19(22)21-13-4-5-13/h8-9,13H,4-7H2,1-3H3,(H,21,22)
• InChIKey: QFWCMDWDFUWPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267428
• PubChem CID: 4838500

CALCULATED PROPERTIES

• Acid pKa: 14.959917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8016036
• LogD (pH = 7.4): 2.8016043
• Log P: 2.8016043
• Molar Refractivity: 94.0172 cm^3
• Polarizability: 36.968227 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds