7-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase ID: 545373
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(n2c(nc1)CN(C(=O)CN1Cc3c(OCC1)cccc3)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21N5O3/c19-18(25)14-9-20-16-11-22(5-6-23(14)16)17(24)12-21-7-8-26-15-4-2-1-3-13(15)10-21/h1-4,9H,5-8,10-12H2,(H2,19,25)
• InChIKey: CFXZSSFLBZNGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.872584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7260531
• LogD (pH = 7.4): -0.83223224
• Log P: -0.7941987
• Molar Refractivity: 95.5731 cm^3
• Polarizability: 36.298325 Å^3
• Polar Surface Area: 93.69 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: 0.41
• LOG S: -2.15
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 3