1-[4-(difluoromethoxy)-2-methylphenyl]-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea

• ChemBase ID: 347956
• Molecular Formular: C17H23F2N3O4
• Molecular Mass: 371.3790264
• Monoisotopic Mass: 371.16566267
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1c(cc(OC(F)F)cc1)C)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)Nc1ccc(cc1C)OC(F)F
• InChI: InChI=1S/C17H23F2N3O4/c1-11-7-13(26-16(18)19)3-4-14(11)21-17(24)20-9-12-8-15(23)22(10-12)5-6-25-2/h3-4,7,12,16H,5-6,8-10H2,1-2H3,(H2,20,21,24)
• InChIKey: UAQMXESHACOTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea
• IUPAC Traditional name: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea
• Synonyms: N-[4-(difluoromethoxy)-2-methylphenyl]-N'-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.231343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4691143
• LogD (pH = 7.4): 1.4691143
• Log P: 1.4691143
• Molar Refractivity: 92.246 cm^3
• Polarizability: 34.310173 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.59
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8