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

• ChemBase ID: 438701
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1nc3c([nH]1)cccc3)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H24N4O2/c28-22(24-13-12-21-25-17-8-4-5-9-18(17)26-21)16-10-11-19-20(14-16)29-23(27-19)15-6-2-1-3-7-15/h4-5,8-11,14-15H,1-3,6-7,12-13H2,(H,24,28)(H,25,26)
• InChIKey: UEPFUGHIZGZLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-cyclohexyl-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.804825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7249496
• LogD (pH = 7.4): 3.9478133
• Log P: 3.9516592
• Molar Refractivity: 109.8906 cm^3
• Polarizability: 44.51241 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.37
• LOG S: -6.76
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5