7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase ID: 671930
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C16H16N4O4/c17-15(22)10-6-18-13-7-19(4-5-20(10)13)16(23)9-8-24-12-3-1-2-11(21)14(9)12/h6,8H,1-5,7H2,(H2,17,22)
• InChIKey: UUYUMMUDMSRNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC Traditional name: 7-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• Synonyms: 7-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.84387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0431025
• LogD (pH = 7.4): -1.0149548
• Log P: -1.0145817
• Molar Refractivity: 84.5214 cm^3
• Polarizability: 30.921556 Å^3
• Polar Surface Area: 111.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.32
• LOG S: -2.63
• Polar Surface Area: 111.43 Å^2
• Rotatable Bonds: 2