2-benzyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 675117
• Molecular Formular: C19H16N4O3
• Molecular Mass: 348.35534
• Monoisotopic Mass: 348.12224039
• SMILES: n1c(oc2c1cc(C(=O)NCc1nnc(o1)C)cc2)Cc1ccccc1
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1
• InChI: InChI=1S/C19H16N4O3/c1-12-22-23-18(25-12)11-20-19(24)14-7-8-16-15(10-14)21-17(26-16)9-13-5-3-2-4-6-13/h2-8,10H,9,11H2,1H3,(H,20,24)
• InChIKey: DEHDHPVYGLKQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-benzyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.058333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2537295
• LogD (pH = 7.4): 1.2537303
• Log P: 1.2537303
• Molar Refractivity: 95.1667 cm^3
• Polarizability: 36.327637 Å^3
• Polar Surface Area: 94.05 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: 1.07
• LOG S: -4.75
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 5