methyl 2-(4-{[3-(methylcarbamoyl)-1,2,4-oxadiazol-5-yl]methyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate

• ChemBase ID: 837840
• Molecular Formular: C16H16N4O6
• Molecular Mass: 360.32144
• Monoisotopic Mass: 360.10698425
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1nc(no1)C(=O)NC
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1onc(n1)C(=O)NC
• InChI: InChI=1S/C16H16N4O6/c1-17-15(22)14-18-12(26-19-14)8-20-9-5-3-4-6-10(9)25-11(16(20)23)7-13(21)24-2/h3-6,11H,7-8H2,1-2H3,(H,17,22)
• InChIKey: WOQNPGHXHJUAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{[3-(methylcarbamoyl)-1,2,4-oxadiazol-5-yl]methyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(4-{[3-(methylcarbamoyl)-1,2,4-oxadiazol-5-yl]methyl}-3-oxo-2H-1,4-benzoxazin-2-yl)acetate
• Synonyms: methyl [4-({3-[(methylamino)carbonyl]-1,2,4-oxadiazol-5-yl}methyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.634964
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.06374244
• LogD (pH = 7.4): 0.06374015
• Log P: 0.063742466
• Molar Refractivity: 87.4311 cm^3
• Polarizability: 32.91911 Å^3
• Polar Surface Area: 123.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.27
• LOG S: -3.37
• Polar Surface Area: 123.86 Å^2
• Rotatable Bonds: 6