2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 717804
• Molecular Formular: C13H12N2O2S
• Molecular Mass: 260.31158
• Monoisotopic Mass: 260.06194863
• SMILES: n1(c(=O)c2c(s1)cccc2)Cc1c(onc1C)C
• Canonical SMILES: Cc1noc(c1Cn1sc2c(c1=O)cccc2)C
• InChI: InChI=1S/C13H12N2O2S/c1-8-11(9(2)17-14-8)7-15-13(16)10-5-3-4-6-12(10)18-15/h3-6H,7H2,1-2H3
• InChIKey: JEDAGXALSDPWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2-benzothiazol-3-one
• Synonyms: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0015163
• LogD (pH = 7.4): 2.0015578
• Log P: 2.0015583
• Molar Refractivity: 70.201 cm^3
• Polarizability: 26.4332 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.09
• LOG S: -2.88
• Polar Surface Area: 48.03 Å^2
• Rotatable Bonds: 2