[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl][2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]methylamine

• ChemBase ID: 828810
• Molecular Formular: C20H20ClN5O
• Molecular Mass: 381.8587
• Monoisotopic Mass: 381.13563797
• SMILES: n1c(onc1Cc1ccccc1)CN(CCc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1)CCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C20H20ClN5O/c1-26(10-9-18-22-16-8-7-15(21)12-17(16)23-18)13-20-24-19(25-27-20)11-14-5-3-2-4-6-14/h2-8,12H,9-11,13H2,1H3,(H,22,23)
• InChIKey: SNLKTJNZBUELPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl][2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]methylamine
• IUPAC Traditional name: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl][2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]methylamine
• Synonyms: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(5-chloro-1H-benzimidazol-2-yl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.334915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.612975
• LogD (pH = 7.4): 4.0808907
• Log P: 4.1838
• Molar Refractivity: 106.2444 cm^3
• Polarizability: 41.375458 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -4.63
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 7