2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole

• ChemBase ID: 405105
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(nc2c(o1)cccc2)N1CCC(c2n(c(nn2)Cn2cncc2)CC)CC1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nc2c(o1)cccc2)Cn1cncc1
• InChI: InChI=1S/C20H23N7O/c1-2-27-18(13-25-12-9-21-14-25)23-24-19(27)15-7-10-26(11-8-15)20-22-16-5-3-4-6-17(16)28-20/h3-6,9,12,14-15H,2,7-8,10-11,13H2,1H3
• InChIKey: ZDJXHNFQCWIWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole
• Synonyms: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3831275
• LogD (pH = 7.4): 1.8486154
• Log P: 1.9093342
• Molar Refractivity: 107.4693 cm^3
• Polarizability: 40.66159 Å^3
• Polar Surface Area: 77.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -3.88
• Polar Surface Area: 77.8 Å^2
• Rotatable Bonds: 5