2-cyclopropyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 603138
• Molecular Formular: C20H16N4O3
• Molecular Mass: 360.36604
• Monoisotopic Mass: 360.12224039
• SMILES: c1(nc2c(o1)cc(C(=O)NCc1oc(nn1)c1ccccc1)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H16N4O3/c25-18(14-8-9-15-16(10-14)26-19(22-15)13-6-7-13)21-11-17-23-24-20(27-17)12-4-2-1-3-5-12/h1-5,8-10,13H,6-7,11H2,(H,21,25)
• InChIKey: ZNYDDAWFTLZEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.017996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.100889
• LogD (pH = 7.4): 2.100892
• Log P: 2.1008923
• Molar Refractivity: 108.5049 cm^3
• Polarizability: 38.19969 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: 1.77
• LOG S: -5.49
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 5