N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 570660
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCC(c1ncccc1)N(C)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCC(c1ccccn1)N(C)C)C
• InChI: InChI=1S/C16H22N4O2/c1-5-14-19-11(2)15(22-14)16(21)18-10-13(20(3)4)12-8-6-7-9-17-12/h6-9,13H,5,10H2,1-4H3,(H,18,21)
• InChIKey: CAEZXGJDWMHIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 32.117405 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.918703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5859128
• LogD (pH = 7.4): 0.59592676
• Log P: 0.6832988
• Molar Refractivity: 83.977 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -0.58