N-(2-methylbutyl)-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 324436
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)CC(=O)NCC(CC)C
• Canonical SMILES: CCC(CNC(=O)CN1CC(Oc2c(C1)cccc2)c1ccccc1)C
• InChI: InChI=1S/C22H28N2O2/c1-3-17(2)13-23-22(25)16-24-14-19-11-7-8-12-20(19)26-21(15-24)18-9-5-4-6-10-18/h4-12,17,21H,3,13-16H2,1-2H3,(H,23,25)
• InChIKey: QXJJCLHDOFHKPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylbutyl)-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: N-(2-methylbutyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• Synonyms: N-(2-methylbutyl)-2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.616659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5704143
• LogD (pH = 7.4): 3.841503
• Log P: 3.9532752
• Molar Refractivity: 104.5264 cm^3
• Polarizability: 41.029957 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.75
• LOG S: -4.32
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5