2-(1-benzofuran-2-yl)-2-[(1H-imidazol-2-ylmethyl)(methyl)amino]acetic acid

• ChemBase ID: 770715
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: c1(C(N(Cc2ncc[nH]2)C)C(=O)O)oc2c(c1)cccc2
• Canonical SMILES: OC(=O)C(c1cc2c(o1)cccc2)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C15H15N3O3/c1-18(9-13-16-6-7-17-13)14(15(19)20)12-8-10-4-2-3-5-11(10)21-12/h2-8,14H,9H2,1H3,(H,16,17)(H,19,20)
• InChIKey: NRGDQCVZGGOFNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-2-[(1H-imidazol-2-ylmethyl)(methyl)amino]acetic acid
• IUPAC Traditional name: 1-benzofuran-2-yl[(1H-imidazol-2-ylmethyl)(methyl)amino]acetic acid
• Synonyms: 1-benzofuran-2-yl[(1H-imidazol-2-ylmethyl)(methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1188948
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.033335987
• LogD (pH = 7.4): -1.0258586
• Log P: -0.12098914
• Molar Refractivity: 76.0436 cm^3
• Polarizability: 30.509918 Å^3
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.54
• LOG S: -5.52
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 5