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

• ChemBase ID: 210995
• 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)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C19H19NO4/c1-10-9-23-16-8-17-15(7-14(10)16)11(2)13(19(22)24-17)5-6-18(21)20-12-3-4-12/h7-9,12H,3-6H2,1-2H3,(H,20,21)
• InChIKey: LKBNGEQSWWXHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266905
• PubChem CID: 4837304

CALCULATED PROPERTIES

• Acid pKa: 14.947846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6020422
• LogD (pH = 7.4): 2.6020432
• Log P: 2.6020432
• Molar Refractivity: 88.8675 cm^3
• Polarizability: 35.205414 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