N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(thiophene-2-sulfonamido)acetamide

• ChemBase ID: 548228
• Molecular Formular: C12H15N3O4S2
• Molecular Mass: 329.3952
• Monoisotopic Mass: 329.05039798
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)NCc1c(onc1C)C
• Canonical SMILES: O=C(CNS(=O)(=O)c1cccs1)NCc1c(C)noc1C
• InChI: InChI=1S/C12H15N3O4S2/c1-8-10(9(2)19-15-8)6-13-11(16)7-14-21(17,18)12-4-3-5-20-12/h3-5,14H,6-7H2,1-2H3,(H,13,16)
• InChIKey: VWRSCZJLQJHWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(thiophene-2-sulfonamido)acetamide
• IUPAC Traditional name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(thiophene-2-sulfonamido)acetamide
• Synonyms: N~1~-[(3,5-dimethylisoxazol-4-yl)methyl]-N~2~-(2-thienylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.771184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.063808635
• LogD (pH = 7.4): 0.04806519
• Log P: 0.06405734
• Molar Refractivity: 77.9776 cm^3
• Polarizability: 30.317797 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.11
• LOG S: -3.01
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 5