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

• ChemBase ID: 357877
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: n1c(oc2c1ccc(C(=O)NCc1cn(nc1)CC)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCc1cnn(c1)CC
• InChI: InChI=1S/C22H22N4O3/c1-3-26-14-16(13-24-26)12-23-22(27)17-6-9-19-20(11-17)29-21(25-19)10-15-4-7-18(28-2)8-5-15/h4-9,11,13-14H,3,10,12H2,1-2H3,(H,23,27)
• InChIKey: SMHFBANBIBKFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.322763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7029781
• LogD (pH = 7.4): 2.7030551
• Log P: 2.703056
• Molar Refractivity: 120.5886 cm^3
• Polarizability: 42.37163 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.06
• LOG S: -5.87
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 5