N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 818962
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: n1c(oc2c1cc(C(C)(C)C)cc2)CNC(=O)c1[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C15H17N5O2/c1-15(2,3)9-4-5-12-10(6-9)18-13(22-12)8-16-14(21)11-7-17-20-19-11/h4-7H,8H2,1-3H3,(H,16,21)(H,17,19,20)
• InChIKey: KVWMGLZQCNDBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1538153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4954947
• LogD (pH = 7.4): 0.46565753
• Log P: 1.5801868
• Molar Refractivity: 81.2256 cm^3
• Polarizability: 31.329199 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.3
• LOG S: -3.34
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4