4-(dimethyl-1,3-thiazole-5-carbonyl)morpholine-2-carboxylic acid

• ChemBase ID: 544996
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: c1(C(=O)N2CC(C(=O)O)OCC2)c(nc(s1)C)C
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C11H14N2O4S/c1-6-9(18-7(2)12-6)10(14)13-3-4-17-8(5-13)11(15)16/h8H,3-5H2,1-2H3,(H,15,16)
• InChIKey: RVLJPCVAFAWEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethyl-1,3-thiazole-5-carbonyl)morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-(dimethyl-1,3-thiazole-5-carbonyl)morpholine-2-carboxylic acid
• Synonyms: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.740019
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9896818
• LogD (pH = 7.4): -3.5082088
• Log P: -0.32442725
• Molar Refractivity: 63.8589 cm^3
• Polarizability: 24.379595 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.05
• LOG S: -1.58
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 2