methyl[3-(methylsulfanyl)butyl]{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase ID: 790780
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: n1c(cc(o1)CN(CCC(SC)C)C)c1cnccc1
• Canonical SMILES: CSC(CCN(Cc1onc(c1)c1cccnc1)C)C
• InChI: InChI=1S/C15H21N3OS/c1-12(20-3)6-8-18(2)11-14-9-15(17-19-14)13-5-4-7-16-10-13/h4-5,7,9-10,12H,6,8,11H2,1-3H3
• InChIKey: PSSKLKMKUZTITP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(methylsulfanyl)butyl]{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC Traditional name: methyl[3-(methylsulfanyl)butyl]{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• Synonyms: N-methyl-3-(methylthio)-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]butan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.52491885
• LogD (pH = 7.4): 1.2476901
• Log P: 2.3356256
• Molar Refractivity: 84.8328 cm^3
• Polarizability: 33.862198 Å^3
• Polar Surface Area: 42.16 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: 1.62
• LOG S: -1.7
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 7