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

• ChemBase ID: 865474
• Molecular Formular: C13H22N2O5
• Molecular Mass: 286.32418
• Monoisotopic Mass: 286.15287181
• SMILES: N1(C(=O)CCN2OCCCC2)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CCN1CCCCO1
• InChI: InChI=1S/C13H22N2O5/c16-12(3-5-14-4-1-2-7-20-14)15-6-8-19-10-11(15)9-13(17)18/h11H,1-10H2,(H,17,18)
• InChIKey: UCPHDTAMVGIQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(1,2-oxazinan-2-yl)propanoyl]morpholin-3-yl}acetic acid
• IUPAC Traditional name: {4-[3-(1,2-oxazinan-2-yl)propanoyl]morpholin-3-yl}acetic acid
• Synonyms: {4-[3-(1,2-oxazinan-2-yl)propanoyl]morpholin-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0928555
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3262897
• LogD (pH = 7.4): -3.9991653
• Log P: -1.0628719
• Molar Refractivity: 70.4096 cm^3
• Polarizability: 27.96946 Å^3
• Polar Surface Area: 79.31 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: 0.82
• LOG S: -1.99
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5