5-(2,4-difluorophenoxymethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 324578
• Molecular Formular: C19H20F2N4O3
• Molecular Mass: 390.3839064
• Monoisotopic Mass: 390.15034696
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1noc(c1)COc1ccc(cc1F)F)C
• InChI: InChI=1S/C19H20F2N4O3/c1-3-4-13-8-14(23-22-13)10-25(2)19(26)17-9-15(28-24-17)11-27-18-6-5-12(20)7-16(18)21/h5-9H,3-4,10-11H2,1-2H3,(H,22,23)
• InChIKey: XZWZDFRXCLACRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.070481
• LogD (pH = 7.4): 3.0706203
• Log P: 3.0706222
• Molar Refractivity: 99.4384 cm^3
• Polarizability: 36.30523 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -5.79
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6