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

• ChemBase ID: 196248
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H23NO4/c1-12-11-25-18-10-19-17(9-16(12)18)13(2)15(21(24)26-19)7-8-20(23)22-14-5-3-4-6-14/h9-11,14H,3-8H2,1-2H3,(H,22,23)
• InChIKey: ZEXCKAGHXFVLIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252158
• PubChem CID: 1800406

CALCULATED PROPERTIES

• Acid pKa: 15.082607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4911773
• LogD (pH = 7.4): 3.4911804
• Log P: 3.4911804
• Molar Refractivity: 98.0695 cm^3
• Polarizability: 38.887955 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