5-(4-chloro-3,5-dimethylphenoxymethyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 315107
• Molecular Formular: C20H23ClN4O3
• Molecular Mass: 402.87462
• Monoisotopic Mass: 402.1458683
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)Cc1cnn(c1)C
• InChI: InChI=1S/C20H23ClN4O3/c1-5-25(11-15-9-22-24(4)10-15)20(26)18-8-17(28-23-18)12-27-16-6-13(2)19(21)14(3)7-16/h6-10H,5,11-12H2,1-4H3
• InChIKey: QZRIBIKICWKEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6483853
• LogD (pH = 7.4): 3.6484644
• Log P: 3.6484656
• Molar Refractivity: 120.1049 cm^3
• Polarizability: 40.39785 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.47
• LOG S: -5.07
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6