3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]propanamide

• ChemBase ID: 502393
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(c(onc1C)C)CCC(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCCSc1ccccn1
• InChI: InChI=1S/C15H19N3O2S/c1-11-13(12(2)20-18-11)6-7-14(19)16-9-10-21-15-5-3-4-8-17-15/h3-5,8H,6-7,9-10H2,1-2H3,(H,16,19)
• InChIKey: IIOZLPOEQLIXQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]propanamide
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]propanamide
• Synonyms: 3-(3,5-dimethylisoxazol-4-yl)-N-[2-(pyridin-2-ylthio)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.888265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7111858
• LogD (pH = 7.4): 1.714765
• Log P: 1.7148108
• Molar Refractivity: 85.0764 cm^3
• Polarizability: 32.020927 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -2.58
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7