5-(phenoxymethyl)-N-[3-(1H-pyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 471257
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)NCCCn1nccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C17H18N4O3/c22-17(18-8-4-10-21-11-5-9-19-21)16-12-15(24-20-16)13-23-14-6-2-1-3-7-14/h1-3,5-7,9,11-12H,4,8,10,13H2,(H,18,22)
• InChIKey: NVUBUIGYJICUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenoxymethyl)-N-[3-(1H-pyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(phenoxymethyl)-N-[3-(pyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-(phenoxymethyl)-N-[3-(1H-pyrazol-1-yl)propyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.56
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 1.95

JChem

• Molar Refractivity: 99.9142 cm^3
• Polarizability: 33.22613 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.179801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5741653
• LogD (pH = 7.4): 1.5742935
• Log P: 1.5743016