1-[1-(3,5-difluorophenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 825290
• Molecular Formular: C20H21F2N3O2
• Molecular Mass: 373.3964464
• Monoisotopic Mass: 373.16018337
• SMILES: N1(c2c(cc(NC(=O)NC(c3cc(cc(c3)F)F)C)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(NC(c1cc(F)cc(c1)F)C)Nc1ccc(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C20H21F2N3O2/c1-12-8-17(5-6-18(12)25-7-3-4-19(25)26)24-20(27)23-13(2)14-9-15(21)11-16(22)10-14/h5-6,8-11,13H,3-4,7H2,1-2H3,(H2,23,24,27)
• InChIKey: PTKAVSKFRNNHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3,5-difluorophenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 1-[1-(3,5-difluorophenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-[1-(3,5-difluorophenyl)ethyl]-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.674338
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3697395
• LogD (pH = 7.4): 3.3697393
• Log P: 3.3697395
• Molar Refractivity: 99.874 cm^3
• Polarizability: 36.759884 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.04
• LOG S: -4.52
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4