2-(1,3-benzoxazol-2-yl)-N-(thiolan-3-yl)acetamide

• ChemBase ID: 559423
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1(nc2c(o1)cccc2)CC(=O)NC1CCSC1
• Canonical SMILES: O=C(Cc1nc2c(o1)cccc2)NC1CSCC1
• InChI: InChI=1S/C13H14N2O2S/c16-12(14-9-5-6-18-8-9)7-13-15-10-3-1-2-4-11(10)17-13/h1-4,9H,5-8H2,(H,14,16)
• InChIKey: SBOKYGZKSHBPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)-N-(thiolan-3-yl)acetamide
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)-N-(thiolan-3-yl)acetamide
• Synonyms: 2-(1,3-benzoxazol-2-yl)-N-(tetrahydro-3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3886845
• LogD (pH = 7.4): 1.3886851
• Log P: 1.3886851
• Molar Refractivity: 69.9685 cm^3
• Polarizability: 28.41229 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.82
• LOG S: -3.08
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3