2-(1-benzofuran-2-yl)-2-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]acetic acid

• ChemBase ID: 370296
• Molecular Formular: C20H17N3O4
• Molecular Mass: 363.36668
• Monoisotopic Mass: 363.12190604
• SMILES: c1(C(N(Cc2cc(no2)c2ccncc2)C)C(=O)O)oc2c(c1)cccc2
• Canonical SMILES: OC(=O)C(c1cc2c(o1)cccc2)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H17N3O4/c1-23(12-15-11-16(22-27-15)13-6-8-21-9-7-13)19(20(24)25)18-10-14-4-2-3-5-17(14)26-18/h2-11,19H,12H2,1H3,(H,24,25)
• InChIKey: CUKXGARKLQXXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-2-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]acetic acid
• IUPAC Traditional name: 1-benzofuran-2-yl[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]acetic acid
• Synonyms: 1-benzofuran-2-yl{methyl[(3-pyridin-4-ylisoxazol-5-yl)methyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6506772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.021005606
• LogD (pH = 7.4): -0.5244841
• Log P: 0.011615999
• Molar Refractivity: 97.6886 cm^3
• Polarizability: 39.732563 Å^3
• Polar Surface Area: 92.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.48
• LOG S: -6.04
• Polar Surface Area: 92.6 Å^2
• Rotatable Bonds: 6