2-[4-(1-benzofuran-2-ylmethyl)morpholin-3-yl]acetic acid

• ChemBase ID: 760142
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: c1(oc2c(c1)cccc2)CN1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C15H17NO4/c17-15(18)8-12-10-19-6-5-16(12)9-13-7-11-3-1-2-4-14(11)20-13/h1-4,7,12H,5-6,8-10H2,(H,17,18)
• InChIKey: UJIWBVLXBRLHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-benzofuran-2-ylmethyl)morpholin-3-yl]acetic acid
• IUPAC Traditional name: [4-(1-benzofuran-2-ylmethyl)morpholin-3-yl]acetic acid
• Synonyms: [4-(1-benzofuran-2-ylmethyl)-3-morpholinyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8318295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9719538
• LogD (pH = 7.4): -1.2474138
• Log P: -0.97834283
• Molar Refractivity: 72.848 cm^3
• Polarizability: 29.592901 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -4.45
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 4