2-(1-benzofuran-2-yl)-2-(morpholin-4-yl)acetic acid

• ChemBase ID: 695070
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1(C(N2CCOCC2)C(=O)O)oc2c(c1)cccc2
• Canonical SMILES: OC(=O)C(c1cc2c(o1)cccc2)N1CCOCC1
• InChI: InChI=1S/C14H15NO4/c16-14(17)13(15-5-7-18-8-6-15)12-9-10-3-1-2-4-11(10)19-12/h1-4,9,13H,5-8H2,(H,16,17)
• InChIKey: XNTHBJAPGJHQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-2-(morpholin-4-yl)acetic acid
• IUPAC Traditional name: 1-benzofuran-2-yl(morpholin-4-yl)acetic acid
• Synonyms: 1-benzofuran-2-yl(morpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.4079003
• Log P: -0.01567747
• Molar Refractivity: 68.2237 cm^3
• Polarizability: 27.752407 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.3630886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11132262

供应商提供(Chembridge)

• Log P: 1.82
• LOG S: -4.73
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1