N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-2,1-benzoxazole-3-carboxamide

• ChemBase ID: 580211
• Molecular Formular: C17H14N4O2S
• Molecular Mass: 338.38366
• Monoisotopic Mass: 338.08374671
• SMILES: c1(c2c(no1)cccc2)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1onc2c1cccc2)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C17H14N4O2S/c1-21(10-11-9-14(19-18-11)15-7-4-8-24-15)17(22)16-12-5-2-3-6-13(12)20-23-16/h2-9H,10H2,1H3,(H,18,19)
• InChIKey: MXUUXBWARKAMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-2,1-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}-2,1-benzoxazole-3-carboxamide
• Synonyms: N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-2,1-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.683756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6899662
• LogD (pH = 7.4): 2.6899912
• Log P: 2.6899939
• Molar Refractivity: 92.1591 cm^3
• Polarizability: 36.37317 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -2.81
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4