2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 717165
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: n1(c(=O)c2c(s1)cccc2)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C13H14N2O2S/c1-2-9-7-10(17-14-9)8-15-13(16)11-5-3-4-6-12(11)18-15/h3-6,10H,2,7-8H2,1H3
• InChIKey: NXTVCFVCDJOJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5975306
• LogD (pH = 7.4): 2.602386
• Log P: 2.6024485
• Molar Refractivity: 69.3724 cm^3
• Polarizability: 27.222893 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -3.56
• Polar Surface Area: 43.59 Å^2
• Rotatable Bonds: 3