2-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 560312
• Molecular Formular: C15H20N2O4S
• Molecular Mass: 324.3953
• Monoisotopic Mass: 324.11437813
• SMILES: n1c(oc2c1ccc(C(=O)NCCS(=O)(=O)CC(C)C)c2)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1ccc2c(c1)oc(n2)C)C
• InChI: InChI=1S/C15H20N2O4S/c1-10(2)9-22(19,20)7-6-16-15(18)12-4-5-13-14(8-12)21-11(3)17-13/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,18)
• InChIKey: GRXFGQOMJAKCDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-2-methyl-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.447206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5934254
• LogD (pH = 7.4): 0.5934313
• Log P: 0.5934314
• Molar Refractivity: 82.8675 cm^3
• Polarizability: 33.668022 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.42