{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}[(2-methyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase ID: 503818
• Molecular Formular: C15H16N4O2S
• Molecular Mass: 316.37814
• Monoisotopic Mass: 316.09939677
• SMILES: n1c(noc1CNCc1nc(sc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CNCc1csc(n1)C
• InChI: InChI=1S/C15H16N4O2S/c1-10-17-12(9-22-10)7-16-8-14-18-15(19-21-14)11-3-5-13(20-2)6-4-11/h3-6,9,16H,7-8H2,1-2H3
• InChIKey: WIDMZQMIGOZIAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC Traditional name: {[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• Synonyms: 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.0037863
• LogD (pH = 7.4): 2.3146017
• Log P: 2.3204331
• Molar Refractivity: 94.8629 cm^3
• Polarizability: 32.58296 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.94
• LOG S: -3.01
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1