3-(2-methylpropyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase ID: 660072
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1csc(n1)c1cnccn1)C
• InChI: InChI=1S/C16H17N5O2S/c1-10(2)5-11-6-14(23-21-11)15(22)19-7-12-9-24-16(20-12)13-8-17-3-4-18-13/h3-4,6,8-10H,5,7H2,1-2H3,(H,19,22)
• InChIKey: VVWJFMOZRMKWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-(2-methylpropyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-5-carboxamide
• Synonyms: 3-isobutyl-N-{[2-(2-pyrazinyl)-1,3-thiazol-4-yl]methyl}-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.270029
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3356138
• LogD (pH = 7.4): 1.335564
• Log P: 1.335616
• Molar Refractivity: 99.4352 cm^3
• Polarizability: 34.212646 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.83
• LOG S: -3.27
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 6