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

• ChemBase ID: 662949
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: n1c(oc2c1ccc(C(=O)NCc1c(n[nH]c1)c1ccccc1)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C24H24N4O2/c29-23(25-14-19-15-26-28-22(19)16-7-3-1-4-8-16)18-11-12-20-21(13-18)30-24(27-20)17-9-5-2-6-10-17/h1,3-4,7-8,11-13,15,17H,2,5-6,9-10,14H2,(H,25,29)(H,26,28)
• InChIKey: ZHICEZNJWBYRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.692364
• LogD (pH = 7.4): 4.69248
• Log P: 4.6924815
• Molar Refractivity: 115.4053 cm^3
• Polarizability: 46.11583 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: 4.95
• LOG S: -6.96
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5