N-cyclopentyl-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide

• ChemBase ID: 217299
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC1CCCC1)(C)C
• Canonical SMILES: O=C(NC1CCCC1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C18H23NO5/c1-18(2)9-14(21)17-13(20)7-12(8-15(17)24-18)23-10-16(22)19-11-5-3-4-6-11/h7-8,11,20H,3-6,9-10H2,1-2H3,(H,19,22)
• InChIKey: DDQIPSQHKBLJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide
• IUPAC Traditional name: N-cyclopentyl-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164273209
• PubChem CID: 8016679

CALCULATED PROPERTIES

• Acid pKa: 9.876398
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4468794
• LogD (pH = 7.4): 2.4454615
• Log P: 2.4468975
• Molar Refractivity: 87.7821 cm^3
• Polarizability: 34.233006 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds