2-{4-[3-(2-methoxyphenyl)propanoyl]morpholin-3-yl}acetic acid

• ChemBase ID: 500155
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: N1(C(=O)CCc2c(OC)cccc2)C(CC(=O)O)COCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCOCC1CC(=O)O
• InChI: InChI=1S/C16H21NO5/c1-21-14-5-3-2-4-12(14)6-7-15(18)17-8-9-22-11-13(17)10-16(19)20/h2-5,13H,6-11H2,1H3,(H,19,20)
• InChIKey: OASCEQWMYMWOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9768918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4371191
• LogD (pH = 7.4): -2.077612
• Log P: 1.0945637
• Molar Refractivity: 79.5741 cm^3
• Polarizability: 31.156843 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -2.73
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6