4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 389684
• Molecular Formular: C18H16N4OS
• Molecular Mass: 336.41084
• Monoisotopic Mass: 336.10448215
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2c3c(non3)ccc2)CCC1
• Canonical SMILES: C1CN(C(C1)c1nc2c(s1)cccc2)Cc1cccc2c1non2
• InChI: InChI=1S/C18H16N4OS/c1-2-9-16-13(6-1)19-18(24-16)15-8-4-10-22(15)11-12-5-3-7-14-17(12)21-23-20-14/h1-3,5-7,9,15H,4,8,10-11H2
• InChIKey: RIGZUVYMMRKONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4986438
• LogD (pH = 7.4): 3.2393293
• Log P: 3.8202846
• Molar Refractivity: 92.9741 cm^3
• Polarizability: 37.875137 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.51
• LOG S: -4.75
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3