5-(2-chloro-4-fluorophenoxymethyl)-N-[(3R)-4-hydroxy-3-methylbutyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 370794
• Molecular Formular: C16H18ClFN2O4
• Molecular Mass: 356.7765232
• Monoisotopic Mass: 356.09391297
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCC[C@H](CO)C
• Canonical SMILES: OC[C@@H](CCNC(=O)c1noc(c1)COc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C16H18ClFN2O4/c1-10(8-21)4-5-19-16(22)14-7-12(24-20-14)9-23-15-3-2-11(18)6-13(15)17/h2-3,6-7,10,21H,4-5,8-9H2,1H3,(H,19,22)/t10-/m1/s1
• InChIKey: COPQCEDUESIORZ-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-fluorophenoxymethyl)-N-[(3R)-4-hydroxy-3-methylbutyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2-chloro-4-fluorophenoxymethyl)-N-[(3R)-4-hydroxy-3-methylbutyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3R)-4-hydroxy-3-methylbutyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1801605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2837007
• LogD (pH = 7.4): 2.2836943
• Log P: 2.2837007
• Molar Refractivity: 87.3515 cm^3
• Polarizability: 32.843643 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.76
• LOG S: -2.45
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 8