N-(1H-1,3-benzodiazol-2-yl)-2-[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetamide

• ChemBase ID: 862944
• Molecular Formular: C18H17N7O2
• Molecular Mass: 363.37328
• Monoisotopic Mass: 363.14437282
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CN(CC(=O)Nc1nc2c([nH]1)cccc2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H17N7O2/c1-25(11-16-23-17(24-27-16)12-6-8-19-9-7-12)10-15(26)22-18-20-13-4-2-3-5-14(13)21-18/h2-9H,10-11H2,1H3,(H2,20,21,22,26)
• InChIKey: SMCXYZZJYIMDBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-{methyl[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 112.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.552905
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7802932
• LogD (pH = 7.4): 2.0348363
• Log P: 2.0422142
• Molar Refractivity: 110.5437 cm^3
• Polarizability: 38.824203 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 112.83 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 2
• Log P: 1.33
• LOG S: -2.98