N-methyl-2-{4-[4-(1,3-oxazol-5-yl)benzenesulfonyl]morpholin-3-yl}acetamide

• ChemBase ID: 392625
• Molecular Formular: C16H19N3O5S
• Molecular Mass: 365.40416
• Monoisotopic Mass: 365.10454172
• SMILES: S(=O)(=O)(N1C(CC(=O)NC)COCC1)c1ccc(c2ocnc2)cc1
• Canonical SMILES: CNC(=O)CC1COCCN1S(=O)(=O)c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C16H19N3O5S/c1-17-16(20)8-13-10-23-7-6-19(13)25(21,22)14-4-2-12(3-5-14)15-9-18-11-24-15/h2-5,9,11,13H,6-8,10H2,1H3,(H,17,20)
• InChIKey: DTCQSAMEOCUPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{4-[4-(1,3-oxazol-5-yl)benzenesulfonyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-methyl-2-{4-[4-(1,3-oxazol-5-yl)benzenesulfonyl]morpholin-3-yl}acetamide
• Synonyms: N-methyl-2-(4-{[4-(1,3-oxazol-5-yl)phenyl]sulfonyl}-3-morpholinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.164649
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4912624
• LogD (pH = 7.4): -0.49125737
• Log P: -0.4912573
• Molar Refractivity: 89.98 cm^3
• Polarizability: 36.655407 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.33
• LOG S: -2.89
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4