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

• ChemBase ID: 655594
• Molecular Formular: C13H15N5OS
• Molecular Mass: 289.3561
• Monoisotopic Mass: 289.09973113
• SMILES: n1(c2nccs2)c(CN(Cc2nc(on2)C)C)ccc1
• Canonical SMILES: CN(Cc1cccn1c1nccs1)Cc1noc(n1)C
• InChI: InChI=1S/C13H15N5OS/c1-10-15-12(16-19-10)9-17(2)8-11-4-3-6-18(11)13-14-5-7-20-13/h3-7H,8-9H2,1-2H3
• InChIKey: BGVWPDHRCSMAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9101614
• LogD (pH = 7.4): 2.1836495
• Log P: 2.1885295
• Molar Refractivity: 88.0924 cm^3
• Polarizability: 28.973606 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.15
• LOG S: -1.28
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5