1-[2-(2-fluorophenoxy)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 747856
• Molecular Formular: C20H22FN3O3
• Molecular Mass: 371.4053832
• Monoisotopic Mass: 371.1645198
• SMILES: N1(c2c(cc(NC(=O)NCCOc3c(F)cccc3)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)N1CCCC1=O)NCCOc1ccccc1F
• InChI: InChI=1S/C20H22FN3O3/c1-14-13-15(8-9-17(14)24-11-4-7-19(24)25)23-20(26)22-10-12-27-18-6-3-2-5-16(18)21/h2-3,5-6,8-9,13H,4,7,10-12H2,1H3,(H2,22,23,26)
• InChIKey: UJMHMDBKUZHQQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-fluorophenoxy)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 1-[2-(2-fluorophenoxy)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-[2-(2-fluorophenoxy)ethyl]-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.716408
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7300391
• LogD (pH = 7.4): 2.730039
• Log P: 2.7300391
• Molar Refractivity: 101.1784 cm^3
• Polarizability: 37.74998 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: 2.69
• LOG S: -4.21
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6