3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-[3-(1,3-oxazol-5-yl)phenyl]urea

• ChemBase ID: 713533
• Molecular Formular: C16H20N4O5S
• Molecular Mass: 380.4188
• Monoisotopic Mass: 380.11544076
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Nc1cc(c2ocnc2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)c1cnco1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O5S/c1-26(22,23)20-5-6-24-14(10-20)8-18-16(21)19-13-4-2-3-12(7-13)15-9-17-11-25-15/h2-4,7,9,11,14H,5-6,8,10H2,1H3,(H2,18,19,21)
• InChIKey: CYMGVMRDHZOAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-[3-(1,3-oxazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-[3-(1,3-oxazol-5-yl)phenyl]urea
• Synonyms: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-N'-[3-(1,3-oxazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.306588
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.80795693
• LogD (pH = 7.4): -0.8079517
• Log P: -0.80795115
• Molar Refractivity: 94.8535 cm^3
• Polarizability: 37.83205 Å^3
• Polar Surface Area: 113.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.03
• LOG S: -3.31
• Polar Surface Area: 113.77 Å^2
• Rotatable Bonds: 4