2-(dimethyl-1,2-oxazol-4-yl)-2-[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]acetic acid

• ChemBase ID: 688388
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: c1(C(N(Cc2cc(SC)ccc2)C)C(=O)O)c(onc1C)C
• Canonical SMILES: CSc1cccc(c1)CN(C(c1c(C)noc1C)C(=O)O)C
• InChI: InChI=1S/C16H20N2O3S/c1-10-14(11(2)21-17-10)15(16(19)20)18(3)9-12-6-5-7-13(8-12)22-4/h5-8,15H,9H2,1-4H3,(H,19,20)
• InChIKey: XMXWSKVUJFCCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-2-[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]acetic acid
• IUPAC Traditional name: (dimethyl-1,2-oxazol-4-yl)[methyl({[3-(methylsulfanyl)phenyl]methyl})amino]acetic acid
• Synonyms: (3,5-dimethylisoxazol-4-yl){methyl[3-(methylthio)benzyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1865442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40498453
• LogD (pH = 7.4): -0.31985885
• Log P: 0.4228246
• Molar Refractivity: 88.9853 cm^3
• Polarizability: 33.7217 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.22
• LOG S: -6.36
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6