3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-[3-(prop-2-en-1-yloxy)phenyl]urea

• ChemBase ID: 669323
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Nc1cc(OCC=C)ccc1)C
• Canonical SMILES: C=CCOc1cccc(c1)NC(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H23N3O5S/c1-3-8-23-14-6-4-5-13(10-14)18-16(20)17-11-15-12-19(7-9-24-15)25(2,21)22/h3-6,10,15H,1,7-9,11-12H2,2H3,(H2,17,18,20)
• InChIKey: PYGWOYZNUGJTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-[3-(prop-2-en-1-yloxy)phenyl]urea
• IUPAC Traditional name: 3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-[3-(prop-2-en-1-yloxy)phenyl]urea
• Synonyms: N-[3-(allyloxy)phenyl]-N'-{[4-(methylsulfonyl)morpholin-2-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.143369
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25650954
• LogD (pH = 7.4): 0.25650883
• Log P: 0.25650957
• Molar Refractivity: 94.7563 cm^3
• Polarizability: 36.866802 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -3.08
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6