N-(2-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]formamido}ethyl)-4-fluorobenzamide

• ChemBase ID: 537896
• Molecular Formular: C18H18FN5O3
• Molecular Mass: 371.3656232
• Monoisotopic Mass: 371.13936768
• SMILES: c1(c2cc(no2)C(=O)NCCNC(=O)c2ccc(cc2)F)c(n(nc1)C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C18H18FN5O3/c1-11-14(10-22-24(11)2)16-9-15(23-27-16)18(26)21-8-7-20-17(25)12-3-5-13(19)6-4-12/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: MLLKZOGDWCMANX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]formamido}ethyl)-4-fluorobenzamide
• IUPAC Traditional name: N-(2-{[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]formamido}ethyl)-4-fluorobenzamide
• Synonyms: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[(4-fluorobenzoyl)amino]ethyl}isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.683583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.011257
• LogD (pH = 7.4): 1.0113418
• Log P: 1.0113449
• Molar Refractivity: 108.4504 cm^3
• Polarizability: 36.302048 Å^3
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -2.69
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 6