2-cyclohexyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 858510
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1cn(nc1)C)c2)C1CCCCC1
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C20H24N4O2/c1-24-13-14(12-22-24)9-10-21-19(25)16-7-8-17-18(11-16)26-20(23-17)15-5-3-2-4-6-15/h7-8,11-13,15H,2-6,9-10H2,1H3,(H,21,25)
• InChIKey: ANNAKQGHAMULQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0716379
• LogD (pH = 7.4): 3.0717418
• Log P: 3.071743
• Molar Refractivity: 110.6121 cm^3
• Polarizability: 38.74419 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -6.16
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5