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

• ChemBase ID: 506631
• Molecular Formular: C14H18N2O3S
• Molecular Mass: 294.36932
• Monoisotopic Mass: 294.10381345
• SMILES: c1(C(N(Cc2c(ccs2)C)C)C(=O)O)c(onc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)noc1C)N(Cc1sccc1C)C
• InChI: InChI=1S/C14H18N2O3S/c1-8-5-6-20-11(8)7-16(4)13(14(17)18)12-9(2)15-19-10(12)3/h5-6,13H,7H2,1-4H3,(H,17,18)
• InChIKey: BNUQYCJPFYLXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0105808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.087646455
• LogD (pH = 7.4): -0.5003562
• Log P: -0.082906574
• Molar Refractivity: 78.1575 cm^3
• Polarizability: 29.302624 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: 2.87
• LOG S: -5.87
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5