4-methyl-2-{2-[(5-phenyl-1,2-oxazol-3-yl)formamido]ethyl}-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 432301
• Molecular Formular: C17H15N3O4S
• Molecular Mass: 357.3837
• Monoisotopic Mass: 357.07832698
• SMILES: c1(c(nc(s1)CCNC(=O)c1noc(c1)c1ccccc1)C)C(=O)O
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C17H15N3O4S/c1-10-15(17(22)23)25-14(19-10)7-8-18-16(21)12-9-13(24-20-12)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,18,21)(H,22,23)
• InChIKey: ZPPGCNYMJWTZPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{2-[(5-phenyl-1,2-oxazol-3-yl)formamido]ethyl}-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-{2-[(5-phenyl-1,2-oxazol-3-yl)formamido]ethyl}-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(2-{[(5-phenyl-3-isoxazolyl)carbonyl]amino}ethyl)-1,3-thiazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0415018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.445458
• LogD (pH = 7.4): -1.4895554
• Log P: 1.980022
• Molar Refractivity: 91.596 cm^3
• Polarizability: 35.33025 Å^3
• Polar Surface Area: 105.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.96
• LOG S: -3.48
• Polar Surface Area: 105.32 Å^2
• Rotatable Bonds: 6