N-(cyclopropylmethyl)-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 501215
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCC1CC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)NCC1CC1
• InChI: InChI=1S/C17H20N2O3/c1-11-4-3-5-12(2)16(11)21-10-14-8-15(19-22-14)17(20)18-9-13-6-7-13/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,18,20)
• InChIKey: MZLNIGLEYVCMDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-(cyclopropylmethyl)-5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.177189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0921807
• LogD (pH = 7.4): 3.0921745
• Log P: 3.092181
• Molar Refractivity: 84.0808 cm^3
• Polarizability: 31.447716 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -4.97
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6