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

• ChemBase ID: 451911
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)NCc1ccc(n3ncnc3)cc1)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C21H21N5O2/c1-2-3-4-20-25-18-11-16(7-10-19(18)28-20)21(27)23-12-15-5-8-17(9-6-15)26-14-22-13-24-26/h5-11,13-14H,2-4,12H2,1H3,(H,23,27)
• InChIKey: CDMMFCUKOMACQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.512209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2305923
• LogD (pH = 7.4): 3.2306905
• Log P: 3.2306917
• Molar Refractivity: 107.1162 cm^3
• Polarizability: 41.572895 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.07
• LOG S: -5.84
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5