N-{4-fluoro-3-[({[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}carbamoyl)amino]phenyl}acetamide

• ChemBase ID: 824746
• Molecular Formular: C17H23FN4O4
• Molecular Mass: 366.3873232
• Monoisotopic Mass: 366.17033346
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1cc(NC(=O)C)ccc1F)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)Nc1cc(ccc1F)NC(=O)C
• InChI: InChI=1S/C17H23FN4O4/c1-11(23)20-13-3-4-14(18)15(8-13)21-17(25)19-9-12-7-16(24)22(10-12)5-6-26-2/h3-4,8,12H,5-7,9-10H2,1-2H3,(H,20,23)(H2,19,21,25)
• InChIKey: HWQQUZHIHWTGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-fluoro-3-[({[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}carbamoyl)amino]phenyl}acetamide
• IUPAC Traditional name: N-{4-fluoro-3-[({[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}carbamoyl)amino]phenyl}acetamide
• Synonyms: N-(4-fluoro-3-{[({[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}amino)carbonyl]amino}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.410624
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.43298227
• LogD (pH = 7.4): -0.433022
• Log P: -0.43298173
• Molar Refractivity: 95.8121 cm^3
• Polarizability: 35.099537 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.24
• LOG S: -3.39
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7