2-cyclohexyl-N-[(5-ethylpyridin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 862976
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n1c(oc2c1ccc(C(=O)NCc1ncc(cc1)CC)c2)C1CCCCC1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C22H25N3O2/c1-2-15-8-10-18(23-13-15)14-24-21(26)17-9-11-19-20(12-17)27-22(25-19)16-6-4-3-5-7-16/h8-13,16H,2-7,14H2,1H3,(H,24,26)
• InChIKey: AFFTYZFJQNZORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-[(5-ethylpyridin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-[(5-ethylpyridin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-[(5-ethyl-2-pyridinyl)methyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.315666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.127417
• LogD (pH = 7.4): 4.1763477
• Log P: 4.1770115
• Molar Refractivity: 103.9168 cm^3
• Polarizability: 41.045048 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.58
• LOG S: -6.55
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4