2-{4-[2-(2-acetyl-4,5-dimethoxyphenyl)acetyl]morpholin-3-yl}acetic acid

• ChemBase ID: 792279
• Molecular Formular: C18H23NO7
• Molecular Mass: 365.37772
• Monoisotopic Mass: 365.14745208
• SMILES: N1(C(=O)Cc2c(cc(c(c2)OC)OC)C(=O)C)C(CC(=O)O)COCC1
• Canonical SMILES: COc1cc(CC(=O)N2CCOCC2CC(=O)O)c(cc1OC)C(=O)C
• InChI: InChI=1S/C18H23NO7/c1-11(20)14-9-16(25-3)15(24-2)6-12(14)7-17(21)19-4-5-26-10-13(19)8-18(22)23/h6,9,13H,4-5,7-8,10H2,1-3H3,(H,22,23)
• InChIKey: ZZRRZHAZKFMELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(2-acetyl-4,5-dimethoxyphenyl)acetyl]morpholin-3-yl}acetic acid
• IUPAC Traditional name: {4-[2-(2-acetyl-4,5-dimethoxyphenyl)acetyl]morpholin-3-yl}acetic acid
• Synonyms: {4-[(2-acetyl-4,5-dimethoxyphenyl)acetyl]-3-morpholinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.526111
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.916589
• LogD (pH = 7.4): -3.3174515
• Log P: 0.049971275
• Molar Refractivity: 91.8391 cm^3
• Polarizability: 35.64058 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.68
• LOG S: -2.44
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 7