N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase ID: 466246
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: n1c(oc2c1cc(C(C)(C)C)cc2)CNC(=O)CN1C(=O)OCC1
• Canonical SMILES: O=C(CN1CCOC1=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C17H21N3O4/c1-17(2,3)11-4-5-13-12(8-11)19-15(24-13)9-18-14(21)10-20-6-7-23-16(20)22/h4-5,8H,6-7,9-10H2,1-3H3,(H,18,21)
• InChIKey: MPOIKLLBQACNNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC Traditional name: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• Synonyms: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.660462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4488614
• LogD (pH = 7.4): 1.44886
• Log P: 1.4488622
• Molar Refractivity: 85.988 cm^3
• Polarizability: 34.559765 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -3.66
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5