methyl 2-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]-4-(methylsulfanyl)butanoate

• ChemBase ID: 570647
• Molecular Formular: C15H16N4O3S
• Molecular Mass: 332.37754
• Monoisotopic Mass: 332.09431139
• SMILES: c1(c2n(C(C(=O)OC)CCSC)ccn2)c2c(non2)ccc1
• Canonical SMILES: COC(=O)C(n1ccnc1c1cccc2c1non2)CCSC
• InChI: InChI=1S/C15H16N4O3S/c1-21-15(20)12(6-9-23-2)19-8-7-16-14(19)10-4-3-5-11-13(10)18-22-17-11/h3-5,7-8,12H,6,9H2,1-2H3
• InChIKey: ISWSTKALWYPPFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-[2-(2,1,3-benzoxadiazol-4-yl)imidazol-1-yl]-4-(methylsulfanyl)butanoate
• Synonyms: methyl 2-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]-4-(methylthio)butanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9642988
• LogD (pH = 7.4): 2.2903302
• Log P: 2.297315
• Molar Refractivity: 97.5242 cm^3
• Polarizability: 34.941097 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.15
• LOG S: -3.46
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 7