5-(2,6-difluorophenoxymethyl)-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 556411
• Molecular Formular: C21H20F2N2O4
• Molecular Mass: 402.3913064
• Monoisotopic Mass: 402.13911357
• SMILES: c1(C(=O)N(C(c2cc(OC)ccc2)C)C)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)c1noc(c1)COc1c(F)cccc1F)C)C
• InChI: InChI=1S/C21H20F2N2O4/c1-13(14-6-4-7-15(10-14)27-3)25(2)21(26)19-11-16(29-24-19)12-28-20-17(22)8-5-9-18(20)23/h4-11,13H,12H2,1-3H3
• InChIKey: QZBPAKKXCURXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7772176
• LogD (pH = 7.4): 3.7772176
• Log P: 3.7772176
• Molar Refractivity: 102.8805 cm^3
• Polarizability: 38.34784 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.28
• LOG S: -4.58
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6