N-[2-(N-methylmethanesulfonamido)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 667622
• Molecular Formular: C12H21N3O4S
• Molecular Mass: 303.37784
• Monoisotopic Mass: 303.12527717
• SMILES: S(=O)(=O)(N(CCNC(=O)c1cc(no1)CC(C)C)C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C12H21N3O4S/c1-9(2)7-10-8-11(19-14-10)12(16)13-5-6-15(3)20(4,17)18/h8-9H,5-7H2,1-4H3,(H,13,16)
• InChIKey: ZQBLEBQQQPLHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(N-methylmethanesulfonamido)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(N-methylmethanesulfonamido)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: 3-isobutyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.447672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36382106
• LogD (pH = 7.4): -0.36385435
• Log P: -0.36381984
• Molar Refractivity: 75.6119 cm^3
• Polarizability: 29.254135 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -2.99
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6