1-(2-fluoro-5-methanesulfonamidophenyl)-3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]urea

• ChemBase ID: 556928
• Molecular Formular: C15H21FN4O5S
• Molecular Mass: 388.4144432
• Monoisotopic Mass: 388.12166901
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC2CC(=O)N(C2)CCOC)c(cc1)F)C
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)Nc1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C15H21FN4O5S/c1-25-6-5-20-9-11(8-14(20)21)17-15(22)18-13-7-10(3-4-12(13)16)19-26(2,23)24/h3-4,7,11,19H,5-6,8-9H2,1-2H3,(H2,17,18,22)
• InChIKey: HEYCYPVULWREPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 3
• Log P: -0.34
• LOG S: -3.05

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.683101
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1864253
• LogD (pH = 7.4): -1.1884019
• Log P: -1.1863999
• Molar Refractivity: 92.5383 cm^3
• Polarizability: 35.631287 Å^3
• Polar Surface Area: 116.84 Å^2