5-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-2,1,3-benzothiadiazole

• ChemBase ID: 334482
• Molecular Formular: C18H16N6OS
• Molecular Mass: 364.42424
• Monoisotopic Mass: 364.11063016
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2cc3c(nsn3)cc2)CCC1
• Canonical SMILES: C1CN(C(C1)c1onc(n1)c1ccccn1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H16N6OS/c1-2-8-19-14(4-1)17-20-18(25-21-17)16-5-3-9-24(16)11-12-6-7-13-15(10-12)23-26-22-13/h1-2,4,6-8,10,16H,3,5,9,11H2
• InChIKey: QUPMWUAVTYRLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-2,1,3-benzothiadiazole
• Synonyms: 5-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}methyl)-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5640128
• LogD (pH = 7.4): 3.725901
• Log P: 3.808394
• Molar Refractivity: 109.8073 cm^3
• Polarizability: 38.887756 Å^3
• Polar Surface Area: 80.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.19
• LOG S: -2.72
• Polar Surface Area: 80.83 Å^2
• Rotatable Bonds: 4