N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase ID: 786055
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1cc(=O)c2c(o1)cccc2)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C20H22N2O4/c23-16-10-18(26-17-8-4-3-7-15(16)17)20(25)21-11-13-9-19(24)22(12-13)14-5-1-2-6-14/h3-4,7-8,10,13-14H,1-2,5-6,9,11-12H2,(H,21,25)
• InChIKey: MEAPGBLAKFUUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC Traditional name: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-oxochromene-2-carboxamide
• Synonyms: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-oxo-4H-chromene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.013621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2010368
• LogD (pH = 7.4): 1.201037
• Log P: 1.2010372
• Molar Refractivity: 96.9203 cm^3
• Polarizability: 36.85052 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.56
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4