4-(1-benzofuran-2-ylmethyl)morpholine-2-carboxylic acid

• ChemBase ID: 527626
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1(oc2c(c1)cccc2)CN1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C14H15NO4/c16-14(17)13-9-15(5-6-18-13)8-11-7-10-3-1-2-4-12(10)19-11/h1-4,7,13H,5-6,8-9H2,(H,16,17)
• InChIKey: SIOBTSGAPPAALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-ylmethyl)morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-(1-benzofuran-2-ylmethyl)morpholine-2-carboxylic acid
• Synonyms: 4-(1-benzofuran-2-ylmethyl)-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.285994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1454352
• LogD (pH = 7.4): -1.5286057
• Log P: -1.1435988
• Molar Refractivity: 68.2237 cm^3
• Polarizability: 27.753624 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -4.36
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 3