ethyl 2-{4-[(6-hydroxy-1,4-oxazepane-4-carbonyl)amino]phenyl}-1,3-oxazole-4-carboxylate

• ChemBase ID: 763600
• Molecular Formular: C18H21N3O6
• Molecular Mass: 375.37584
• Monoisotopic Mass: 375.14303541
• SMILES: c1(nc(oc1)c1ccc(NC(=O)N2CC(O)COCC2)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)c1ccc(cc1)NC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C18H21N3O6/c1-2-26-17(23)15-11-27-16(20-15)12-3-5-13(6-4-12)19-18(24)21-7-8-25-10-14(22)9-21/h3-6,11,14,22H,2,7-10H2,1H3,(H,19,24)
• InChIKey: MNPQJZFEZWRTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{4-[(6-hydroxy-1,4-oxazepane-4-carbonyl)amino]phenyl}-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[4-(6-hydroxy-1,4-oxazepane-4-carbonylamino)phenyl]-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-(4-{[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]amino}phenyl)-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.76582
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1887243
• LogD (pH = 7.4): 1.1887225
• Log P: 0.9887243
• Molar Refractivity: 106.641 cm^3
• Polarizability: 36.923283 Å^3
• Polar Surface Area: 114.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.8
• LOG S: -2.62
• Polar Surface Area: 114.13 Å^2
• Rotatable Bonds: 5