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

• ChemBase ID: 434576
• Molecular Formular: C21H19ClN4O2
• Molecular Mass: 394.85416
• Monoisotopic Mass: 394.11965355
• SMILES: n1c(oc2c1ccc(C(=O)NCc1cn(nc1)CC)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H19ClN4O2/c1-2-26-13-15(12-24-26)11-23-21(27)16-6-7-18-19(10-16)28-20(25-18)9-14-4-3-5-17(22)8-14/h3-8,10,12-13H,2,9,11H2,1H3,(H,23,27)
• InChIKey: XJHQBLHNFZGLSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.322739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.464694
• LogD (pH = 7.4): 3.464771
• Log P: 3.4647722
• Molar Refractivity: 118.9302 cm^3
• Polarizability: 41.7201 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.85
• LOG S: -6.76
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5