N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 484258
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: n1c(oc2c1cc(C(=O)NC(CCn1ncnc1)c1ccccc1)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C22H23N5O2/c1-15(2)22-26-19-12-17(8-9-20(19)29-22)21(28)25-18(16-6-4-3-5-7-16)10-11-27-14-23-13-24-27/h3-9,12-15,18H,10-11H2,1-2H3,(H,25,28)
• InChIKey: LHTSIFRWASXMFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.569091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1477838
• LogD (pH = 7.4): 3.1480267
• Log P: 3.1480298
• Molar Refractivity: 121.655 cm^3
• Polarizability: 42.740116 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: 3.68
• LOG S: -5.8
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6