5-(2,4-difluorophenoxymethyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 621277
• Molecular Formular: C14H15F2N3O3
• Molecular Mass: 311.2840064
• Monoisotopic Mass: 311.1081478
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCNC
• Canonical SMILES: CNCCNC(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C14H15F2N3O3/c1-17-4-5-18-14(20)12-7-10(22-19-12)8-21-13-3-2-9(15)6-11(13)16/h2-3,6-7,17H,4-5,8H2,1H3,(H,18,20)
• InChIKey: JGTPMFJUAQNQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenoxymethyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,4-difluorophenoxymethyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,4-difluorophenoxy)methyl]-N-[2-(methylamino)ethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.166598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9772071
• LogD (pH = 7.4): -0.93955153
• Log P: 1.2057613
• Molar Refractivity: 75.2136 cm^3
• Polarizability: 27.86637 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.12
• LOG S: -2.88
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 7