ethyl({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase ID: 680266
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: n1c(oc(c1CN(CCn1nccc1)CC)C)c1sccc1
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cccs1)CCn1cccn1
• InChI: InChI=1S/C16H20N4OS/c1-3-19(9-10-20-8-5-7-17-20)12-14-13(2)21-16(18-14)15-6-4-11-22-15/h4-8,11H,3,9-10,12H2,1-2H3
• InChIKey: AQJVVWODYZFUOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC Traditional name: ethyl({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})[2-(pyrazol-1-yl)ethyl]amine
• Synonyms: N-ethyl-N-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-2-(1H-pyrazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6163663
• LogD (pH = 7.4): 2.2172642
• Log P: 2.5258744
• Molar Refractivity: 109.6701 cm^3
• Polarizability: 34.077618 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.03
• LOG S: -2.96
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6