3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-1-(5-methanesulfonyl-2-methylphenyl)-3-methylurea

• ChemBase ID: 319061
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(CC2CN(C(=O)C2)CC)C)c(cc1)C)C
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)Nc1cc(ccc1C)S(=O)(=O)C)C
• InChI: InChI=1S/C17H25N3O4S/c1-5-20-11-13(8-16(20)21)10-19(3)17(22)18-15-9-14(25(4,23)24)7-6-12(15)2/h6-7,9,13H,5,8,10-11H2,1-4H3,(H,18,22)
• InChIKey: WGAWZVHDCDWGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-1-(5-methanesulfonyl-2-methylphenyl)-3-methylurea
• IUPAC Traditional name: 3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-1-(5-methanesulfonyl-2-methylphenyl)-3-methylurea
• Synonyms: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-N'-[2-methyl-5-(methylsulfonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0511465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16779537
• LogD (pH = 7.4): 0.16779451
• Log P: 0.16779543
• Molar Refractivity: 98.3793 cm^3
• Polarizability: 37.511154 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.58
• LOG S: -2.69
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 5