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

• ChemBase ID: 462290
• Molecular Formular: C16H15N5O4
• Molecular Mass: 341.3214
• Monoisotopic Mass: 341.11240399
• SMILES: c1(n2c(nc1)CN(C(=O)Cn1c(=O)oc3c1cccc3)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H15N5O4/c17-15(23)11-7-18-13-8-19(5-6-20(11)13)14(22)9-21-10-3-1-2-4-12(10)25-16(21)24/h1-4,7H,5-6,8-9H2,(H2,17,23)
• InChIKey: PSPULRXNYYEJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.84772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2124888
• LogD (pH = 7.4): -1.1843257
• Log P: -1.1839525
• Molar Refractivity: 85.8583 cm^3
• Polarizability: 32.376823 Å^3
• Polar Surface Area: 110.76 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: -0.3
• LOG S: -2.75
• Polar Surface Area: 116.36 Å^2
• Rotatable Bonds: 3