4-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]-2,1,3-benzoxadiazole

• ChemBase ID: 550837
• Molecular Formular: C18H17N5O3S
• Molecular Mass: 383.42428
• Monoisotopic Mass: 383.10521043
• SMILES: c1(c2c3c(non3)ccc2)nc2c(n1C)ccc(S(=O)(=O)N1CCCC1)c2
• Canonical SMILES: Cn1c2ccc(cc2nc1c1cccc2c1non2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H17N5O3S/c1-22-16-8-7-12(27(24,25)23-9-2-3-10-23)11-15(16)19-18(22)13-5-4-6-14-17(13)21-26-20-14/h4-8,11H,2-3,9-10H2,1H3
• InChIKey: OITJJMBNXPZZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazol-2-yl]-2,1,3-benzoxadiazole
• Synonyms: 4-[1-methyl-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazol-2-yl]-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3151605
• LogD (pH = 7.4): 2.3171282
• Log P: 2.3171535
• Molar Refractivity: 110.5359 cm^3
• Polarizability: 41.23891 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.93
• LOG S: -5.99
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 2