5-[4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenoxymethyl]furan-2-carboxylic acid

• ChemBase ID: 373393
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c1(oc(cc1)COc1ccc(CN(C(c2nocc2)C)C)cc1)C(=O)O
• Canonical SMILES: CN(C(c1nocc1)C)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-13(17-9-10-25-20-17)21(2)11-14-3-5-15(6-4-14)24-12-16-7-8-18(26-16)19(22)23/h3-10,13H,11-12H2,1-2H3,(H,22,23)
• InChIKey: SZYMAIWEHBBBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenoxymethyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenoxymethyl]furan-2-carboxylic acid
• Synonyms: 5-[(4-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}phenoxy)methyl]-2-furoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.112308
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14495279
• LogD (pH = 7.4): -0.2607815
• Log P: 0.15001284
• Molar Refractivity: 95.2274 cm^3
• Polarizability: 36.142315 Å^3
• Polar Surface Area: 88.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.04
• LOG S: -3.54
• Polar Surface Area: 88.94 Å^2
• Rotatable Bonds: 8