2-{[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 861202
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1c2c(oc1CNCC(=O)Nc1nccnc1)ccc(c2)C(C)(C)C
• Canonical SMILES: O=C(Nc1cnccn1)CNCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C18H21N5O2/c1-18(2,3)12-4-5-14-13(8-12)22-17(25-14)11-20-10-16(24)23-15-9-19-6-7-21-15/h4-9,20H,10-11H2,1-3H3,(H,21,23,24)
• InChIKey: ZIJHXUJQCMIZJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-{[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-{[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]amino}-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.337467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7080857
• LogD (pH = 7.4): 1.5348212
• Log P: 1.5678349
• Molar Refractivity: 94.3256 cm^3
• Polarizability: 37.161034 Å^3
• Polar Surface Area: 92.94 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: 2.23
• LOG S: -3.58
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6