2-({1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 548348
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(nnc(o1)COC)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N5O3/c1-25-11-16-21-22-17(26-16)18(24)23-8-4-5-12(10-23)9-15-19-13-6-2-3-7-14(13)20-15/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,19,20)
• InChIKey: GBONMLZRZNFJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-({1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole
• Synonyms: 2-[(1-{[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]carbonyl}piperidin-3-yl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28963184
• LogD (pH = 7.4): 0.5207128
• Log P: 0.52474636
• Molar Refractivity: 95.8722 cm^3
• Polarizability: 36.90648 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.83
• LOG S: -2.49
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 5