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

• ChemBase ID: 428868
• Molecular Formular: C17H23FN4O4
• Molecular Mass: 366.3873232
• Monoisotopic Mass: 366.17033346
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NCC2CN(C(=O)C2)CCOC)c1)F
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)Nc1ccc(c(c1)C(=O)NC)F
• InChI: InChI=1S/C17H23FN4O4/c1-19-16(24)13-8-12(3-4-14(13)18)21-17(25)20-9-11-7-15(23)22(10-11)5-6-26-2/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,19,24)(H2,20,21,25)
• InChIKey: BHNNZBFKUDQSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.754264
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5963758
• LogD (pH = 7.4): -0.59637743
• Log P: -0.5963757
• Molar Refractivity: 94.9242 cm^3
• Polarizability: 34.907215 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: -0.46
• LOG S: -2.79
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7