2-{4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]morpholin-3-yl}acetic acid

• ChemBase ID: 778081
• Molecular Formular: C12H15ClN2O5
• Molecular Mass: 302.7109
• Monoisotopic Mass: 302.06694927
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C12H15ClN2O5/c13-10-6-9(20-14-10)1-2-11(16)15-3-4-19-7-8(15)5-12(17)18/h6,8H,1-5,7H2,(H,17,18)
• InChIKey: PRQQLDREDXYSNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]morpholin-3-yl}acetic acid
• IUPAC Traditional name: {4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]morpholin-3-yl}acetic acid
• Synonyms: {4-[3-(3-chloro-5-isoxazolyl)propanoyl]-3-morpholinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0799623
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.227786
• LogD (pH = 7.4): -2.9063325
• Log P: 0.20509587
• Molar Refractivity: 70.4505 cm^3
• Polarizability: 26.805689 Å^3
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.05
• LOG S: -2.76
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 5