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

• ChemBase ID: 513459
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(c(onc1C)C)CCC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C16H20N4O3/c1-11-14(12(2)23-20-11)5-6-15(21)18-8-9-19-16(22)13-4-3-7-17-10-13/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: LQVCDQODOXNMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.784134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17901738
• LogD (pH = 7.4): -0.1739276
• Log P: -0.17386208
• Molar Refractivity: 85.7759 cm^3
• Polarizability: 31.840626 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.05
• LOG S: -2.77
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7