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

• ChemBase ID: 630272
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCc1csc(n1)c1cnccn1)C
• InChI: InChI=1S/C16H17N5O2S/c1-10(2)5-12-6-13(21-23-12)15(22)19-7-11-9-24-16(20-11)14-8-17-3-4-18-14/h3-4,6,8-10H,5,7H2,1-2H3,(H,19,22)
• InChIKey: FGVDOBJEBREHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.19777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.691642
• LogD (pH = 7.4): 1.6916368
• Log P: 1.6916429
• Molar Refractivity: 99.641 cm^3
• Polarizability: 34.214954 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: 1.85
• LOG S: -3.28
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 6