5-(3-methoxyphenoxymethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 362681
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C17H18N4O4/c1-23-13-3-2-4-14(7-13)24-11-15-8-16(21-25-15)17(22)18-6-5-12-9-19-20-10-12/h2-4,7-10H,5-6,11H2,1H3,(H,18,22)(H,19,20)
• InChIKey: JYBBRXVCGAMCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenoxymethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3-methoxyphenoxymethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3-methoxyphenoxy)methyl]-N-[2-(1H-pyrazol-4-yl)ethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.17
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: 0.2

JChem

• Molar Refractivity: 91.5746 cm^3
• Polarizability: 33.936275 Å^3
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.173235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4442669
• LogD (pH = 7.4): 1.4443997
• Log P: 1.4444079