3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-(4-oxo-4H-chromen-6-yl)urea

• ChemBase ID: 480850
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1cc2c(=O)ccoc2cc1)C1CCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)c(=O)cco2)NCC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H23N3O4/c24-17-7-8-27-18-6-5-14(10-16(17)18)22-20(26)21-11-13-9-19(25)23(12-13)15-3-1-2-4-15/h5-8,10,13,15H,1-4,9,11-12H2,(H2,21,22,26)
• InChIKey: RVFPCESBKIZRJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-(4-oxo-4H-chromen-6-yl)urea
• IUPAC Traditional name: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-(4-oxochromen-6-yl)urea
• Synonyms: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N'-(4-oxo-4H-chromen-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2845179
• LogD (pH = 7.4): 1.2845179
• Log P: 1.2845181
• Molar Refractivity: 101.3325 cm^3
• Polarizability: 37.9873 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -3.19
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 4