ethyl 2-{methyl[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}acetate

• ChemBase ID: 501084
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: n1c(onc1C)c1cnc(N(CC(=O)OCC)C)cc1
• Canonical SMILES: CCOC(=O)CN(c1ccc(cn1)c1onc(n1)C)C
• InChI: InChI=1S/C13H16N4O3/c1-4-19-12(18)8-17(3)11-6-5-10(7-14-11)13-15-9(2)16-20-13/h5-7H,4,8H2,1-3H3
• InChIKey: MSAUCBXYINUHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{methyl[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}acetate
• IUPAC Traditional name: ethyl 2-{methyl[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}acetate
• Synonyms: ethyl N-methyl-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]glycinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.911738
• LogD (pH = 7.4): 1.9118376
• Log P: 1.9118389
• Molar Refractivity: 84.5876 cm^3
• Polarizability: 27.735039 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.53
• LOG S: -3.18
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 4