N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide

• ChemBase ID: 347401
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: O1C(CN(Cc2c1cccc2)CCNC(=O)c1nccnc1)c1ccccc1
• Canonical SMILES: O=C(c1nccnc1)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c27-22(19-14-23-10-11-24-19)25-12-13-26-15-18-8-4-5-9-20(18)28-21(16-26)17-6-2-1-3-7-17/h1-11,14,21H,12-13,15-16H2,(H,25,27)
• InChIKey: UKZMMDHGDYTQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide
• Synonyms: N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5086355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.470307
• LogD (pH = 7.4): 1.9740244
• Log P: 2.1962292
• Molar Refractivity: 106.756 cm^3
• Polarizability: 41.237923 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.4
• LOG S: -4.16
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5