N-{3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-methylphenyl}-2,2-dimethylpropanamide

• ChemBase ID: 862183
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: n1c(onc1COC)c1c(c(NC(=O)C(C)(C)C)ccc1)C
• Canonical SMILES: COCc1noc(n1)c1cccc(c1C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C16H21N3O3/c1-10-11(14-18-13(9-21-5)19-22-14)7-6-8-12(10)17-15(20)16(2,3)4/h6-8H,9H2,1-5H3,(H,17,20)
• InChIKey: UTVHDZMMIIUDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-methylphenyl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-methylphenyl}-2,2-dimethylpropanamide
• Synonyms: N-{3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-methylphenyl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.735964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7328744
• LogD (pH = 7.4): 3.7328744
• Log P: 3.7328744
• Molar Refractivity: 96.4601 cm^3
• Polarizability: 32.26685 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -2.61
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5