N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 772777
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1c(noc1CNC(=O)c1cc(n2cnnc2)ccc1)C1CCCCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H20N6O2/c25-18(14-7-4-8-15(9-14)24-11-20-21-12-24)19-10-16-22-17(23-26-16)13-5-2-1-3-6-13/h4,7-9,11-13H,1-3,5-6,10H2,(H,19,25)
• InChIKey: ZSXXFXVCNFTUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7767318
• LogD (pH = 7.4): 1.7768658
• Log P: 1.7768675
• Molar Refractivity: 108.58 cm^3
• Polarizability: 36.181194 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -3.24
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 5