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

• ChemBase ID: 784426
• Molecular Formular: C19H17N5O2S
• Molecular Mass: 379.43558
• Monoisotopic Mass: 379.11029581
• SMILES: n1c(oc2c1cc(C(=O)NCc1nc(sc1)c1nccnc1)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C19H17N5O2S/c1-11(2)18-24-14-7-12(3-4-16(14)26-18)17(25)22-8-13-10-27-19(23-13)15-9-20-5-6-21-15/h3-7,9-11H,8H2,1-2H3,(H,22,25)
• InChIKey: XNAHOMQTQLORLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-isopropyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.256239
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2007802
• LogD (pH = 7.4): 2.200782
• Log P: 2.200782
• Molar Refractivity: 110.0549 cm^3
• Polarizability: 39.824173 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.78
• LOG S: -4.34
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 5