2-benzyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 512842
• Molecular Formular: C24H19N5O2
• Molecular Mass: 409.43996
• Monoisotopic Mass: 409.15387487
• SMILES: n1c(oc2c1cc(C(=O)NCc1ccc(n3ncnc3)cc1)cc2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C24H19N5O2/c30-24(26-14-18-6-9-20(10-7-18)29-16-25-15-27-29)19-8-11-22-21(13-19)28-23(31-22)12-17-4-2-1-3-5-17/h1-11,13,15-16H,12,14H2,(H,26,30)
• InChIKey: WTYQAUODTOAQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4752595
• LogD (pH = 7.4): 3.475357
• Log P: 3.4753582
• Molar Refractivity: 118.0092 cm^3
• Polarizability: 45.64852 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.05
• LOG S: -6.44
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6