5-(3,4-dimethylphenoxymethyl)-N-methyl-N-(3-methylbutyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 476189
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N(CCC(C)C)C
• Canonical SMILES: CC(CCN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)C)C
• InChI: InChI=1S/C19H26N2O3/c1-13(2)8-9-21(5)19(22)18-11-17(24-20-18)12-23-16-7-6-14(3)15(4)10-16/h6-7,10-11,13H,8-9,12H2,1-5H3
• InChIKey: ZTNNVUXYFXPRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethylphenoxymethyl)-N-methyl-N-(3-methylbutyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3,4-dimethylphenoxymethyl)-N-methyl-N-(3-methylbutyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3,4-dimethylphenoxy)methyl]-N-methyl-N-(3-methylbutyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.146198
• LogD (pH = 7.4): 4.146198
• Log P: 4.146198
• Molar Refractivity: 95.4577 cm^3
• Polarizability: 35.843056 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.73
• LOG S: -4.72
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6