1-(4-ethoxy-2-fluorophenyl)-3-(5-oxo-1-propylpyrrolidin-3-yl)urea

• ChemBase ID: 828981
• Molecular Formular: C16H22FN3O3
• Molecular Mass: 323.3625832
• Monoisotopic Mass: 323.1645198
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1c(cc(cc1)OCC)F)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Nc1ccc(cc1F)OCC
• InChI: InChI=1S/C16H22FN3O3/c1-3-7-20-10-11(8-15(20)21)18-16(22)19-14-6-5-12(23-4-2)9-13(14)17/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H2,18,19,22)
• InChIKey: UUCGIRGKOLTINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-2-fluorophenyl)-3-(5-oxo-1-propylpyrrolidin-3-yl)urea
• IUPAC Traditional name: 1-(4-ethoxy-2-fluorophenyl)-3-(5-oxo-1-propylpyrrolidin-3-yl)urea
• Synonyms: N-(4-ethoxy-2-fluorophenyl)-N'-(5-oxo-1-propylpyrrolidin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.725951
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5659031
• LogD (pH = 7.4): 1.5658839
• Log P: 1.5659034
• Molar Refractivity: 85.296 cm^3
• Polarizability: 31.973549 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.58
• LOG S: -2.91
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6