2-(furan-3-yl)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetic acid

• ChemBase ID: 667706
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: N(C(c1cocc1)C(=O)O)(Cc1nccs1)C
• Canonical SMILES: CN(C(c1cocc1)C(=O)O)Cc1nccs1
• InChI: InChI=1S/C11H12N2O3S/c1-13(6-9-12-3-5-17-9)10(11(14)15)8-2-4-16-7-8/h2-5,7,10H,6H2,1H3,(H,14,15)
• InChIKey: NCRVEZCRIKNOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-3-yl)-2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetic acid
• IUPAC Traditional name: furan-3-yl[methyl(1,3-thiazol-2-ylmethyl)amino]acetic acid
• Synonyms: 3-furyl[methyl(1,3-thiazol-2-ylmethyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4234211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.043374
• LogD (pH = 7.4): -2.1814265
• Log P: -0.72040176
• Molar Refractivity: 62.092 cm^3
• Polarizability: 24.056696 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -5.43
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5