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

• ChemBase ID: 858003
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: c1(c(onc1C)C)CCC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCCNc1cccnc1
• InChI: InChI=1S/C15H20N4O2/c1-11-14(12(2)21-19-11)5-6-15(20)18-9-8-17-13-4-3-7-16-10-13/h3-4,7,10,17H,5-6,8-9H2,1-2H3,(H,18,20)
• InChIKey: VBSDAPIKKOMQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0544195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.051944
• LogD (pH = 7.4): 0.2192166
• Log P: 0.22459969
• Molar Refractivity: 81.9946 cm^3
• Polarizability: 30.108753 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.73
• LOG S: -1.99
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7