6-chloro-2-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 600919
• Molecular Formular: C18H16ClN5OS
• Molecular Mass: 385.87054
• Monoisotopic Mass: 385.07640884
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(Cc2nc(no2)c2sccc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C18H16ClN5OS/c19-11-5-6-12-13(9-11)21-17(20-12)14-3-1-7-24(14)10-16-22-18(23-25-16)15-4-2-8-26-15/h2,4-6,8-9,14H,1,3,7,10H2,(H,20,21)
• InChIKey: SYQIDGKWJYOPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-3H-1,3-benzodiazole
• Synonyms: 6-chloro-2-(1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.038759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7448592
• LogD (pH = 7.4): 4.20899
• Log P: 4.219658
• Molar Refractivity: 111.786 cm^3
• Polarizability: 40.176056 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.93
• LOG S: -4.89
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4