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

• ChemBase ID: 669053
• Molecular Formular: C13H11N3O2S
• Molecular Mass: 273.31034
• Monoisotopic Mass: 273.05719761
• SMILES: n1(c(=O)c2c(s1)cccc2)Cc1oc(nn1)C1CC1
• Canonical SMILES: O=c1n(Cc2nnc(o2)C2CC2)sc2c1cccc2
• InChI: InChI=1S/C13H11N3O2S/c17-13-9-3-1-2-4-10(9)19-16(13)7-11-14-15-12(18-11)8-5-6-8/h1-4,8H,5-7H2
• InChIKey: GAWIAHLOVYQBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2635485
• LogD (pH = 7.4): 1.2635486
• Log P: 1.2635486
• Molar Refractivity: 71.1103 cm^3
• Polarizability: 26.784842 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.21
• LOG S: -2.23
• Polar Surface Area: 60.92 Å^2
• Rotatable Bonds: 3