3-(1-methanesulfonylpiperidin-4-yl)-1-[3-(1,3-oxazol-5-yl)phenyl]urea

• ChemBase ID: 389328
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2cc(c3ocnc3)ccc2)CC1)C
• Canonical SMILES: O=C(Nc1cccc(c1)c1cnco1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O4S/c1-25(22,23)20-7-5-13(6-8-20)18-16(21)19-14-4-2-3-12(9-14)15-10-17-11-24-15/h2-4,9-11,13H,5-8H2,1H3,(H2,18,19,21)
• InChIKey: LNQGQOQYTBYNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methanesulfonylpiperidin-4-yl)-1-[3-(1,3-oxazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-(1-methanesulfonylpiperidin-4-yl)-1-[3-(1,3-oxazol-5-yl)phenyl]urea
• Synonyms: N-[1-(methylsulfonyl)piperidin-4-yl]-N'-[3-(1,3-oxazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.298422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.64106196
• LogD (pH = 7.4): -0.6410567
• Log P: -0.6410561
• Molar Refractivity: 93.5408 cm^3
• Polarizability: 37.105328 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -2.6
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 3