7-[2-(1,2-benzoxazol-3-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase ID: 851873
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: c1(n2c(nc1)CN(C(=O)Cc1noc3c1cccc3)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)Cc1noc2c1cccc2
• InChI: InChI=1S/C16H15N5O3/c17-16(23)12-8-18-14-9-20(5-6-21(12)14)15(22)7-11-10-3-1-2-4-13(10)24-19-11/h1-4,8H,5-7,9H2,(H2,17,23)
• InChIKey: QDFJOCYXSKRMHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1,2-benzoxazol-3-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC Traditional name: 7-[2-(1,2-benzoxazol-3-yl)acetyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• Synonyms: 7-(1,2-benzisoxazol-3-ylacetyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.872585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.505898
• LogD (pH = 7.4): -0.47773403
• Log P: -0.4773607
• Molar Refractivity: 85.1569 cm^3
• Polarizability: 32.801163 Å^3
• Polar Surface Area: 107.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -2.27
• Polar Surface Area: 107.25 Å^2
• Rotatable Bonds: 3