2-cyclohexyl-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 819591
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: n1c(oc2c1ccc(C(=O)NCc1[nH]c(nn1)c1ccccc1)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C23H23N5O2/c29-22(24-14-20-26-21(28-27-20)15-7-3-1-4-8-15)17-11-12-18-19(13-17)30-23(25-18)16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16H,2,5-6,9-10,14H2,(H,24,29)(H,26,27,28)
• InChIKey: WITZWAKTPRTEQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.203938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3740323
• LogD (pH = 7.4): 3.3682997
• Log P: 3.3742368
• Molar Refractivity: 124.5533 cm^3
• Polarizability: 44.540577 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.96
• LOG S: -6.79
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5