ethyl 5-[(1,2-oxazol-3-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylate

• ChemBase ID: 746758
• Molecular Formular: C11H12N4O4
• Molecular Mass: 264.23738
• Monoisotopic Mass: 264.08585488
• SMILES: c1(c(C(=O)NCc2nocc2)[nH]cn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NCc1ccon1
• InChI: InChI=1S/C11H12N4O4/c1-2-18-11(17)9-8(13-6-14-9)10(16)12-5-7-3-4-19-15-7/h3-4,6H,2,5H2,1H3,(H,12,16)(H,13,14)
• InChIKey: CMIQZKFAYNRKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(1,2-oxazol-3-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-[(1,2-oxazol-3-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylate
• Synonyms: ethyl 5-{[(isoxazol-3-ylmethyl)amino]carbonyl}-1H-imidazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.4233174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47857377
• LogD (pH = 7.4): -1.1611301
• Log P: -0.43428108
• Molar Refractivity: 64.7997 cm^3
• Polarizability: 23.876299 Å^3
• Polar Surface Area: 110.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.43
• LOG S: -2.07
• Polar Surface Area: 110.11 Å^2
• Rotatable Bonds: 6