N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 535266
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: c1(cc(no1)CNC(=O)CN1N=C(CC1)C)c1occc1
• Canonical SMILES: O=C(CN1CCC(=N1)C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C14H16N4O3/c1-10-4-5-18(16-10)9-14(19)15-8-11-7-13(21-17-11)12-3-2-6-20-12/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,19)
• InChIKey: TZJHQEGILBKJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(3-methyl-4,5-dihydropyrazol-1-yl)acetamide
• Synonyms: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.980672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38206264
• LogD (pH = 7.4): -0.38075984
• Log P: -0.38074216
• Molar Refractivity: 75.2261 cm^3
• Polarizability: 29.689695 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.59
• LOG S: -1.25
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 5