4-[2-(benzyloxy)acetyl]morpholine-2-carboxylic acid

• ChemBase ID: 410530
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: N1(C(=O)COCc2ccccc2)CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C14H17NO5/c16-13(10-19-9-11-4-2-1-3-5-11)15-6-7-20-12(8-15)14(17)18/h1-5,12H,6-10H2,(H,17,18)
• InChIKey: KZSOGTGILWTQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(benzyloxy)acetyl]morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-[2-(benzyloxy)acetyl]morpholine-2-carboxylic acid
• Synonyms: 4-[(benzyloxy)acetyl]-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.498443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5543171
• LogD (pH = 7.4): -2.9369953
• Log P: 0.43885452
• Molar Refractivity: 70.2297 cm^3
• Polarizability: 27.510412 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -2.47
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5