2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(2-methylbutyl)acetamide

• ChemBase ID: 331063
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCC(CC)C)cccc2)c1c(F)cccc1
• Canonical SMILES: CCC(CNC(=O)CN1Cc2ccccc2OC(C1)c1ccccc1F)C
• InChI: InChI=1S/C22H27FN2O2/c1-3-16(2)12-24-22(26)15-25-13-17-8-4-7-11-20(17)27-21(14-25)18-9-5-6-10-19(18)23/h4-11,16,21H,3,12-15H2,1-2H3,(H,24,26)
• InChIKey: QUGRARRAEKJZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.894242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2705305
• LogD (pH = 7.4): 4.065878
• Log P: 4.0959773
• Molar Refractivity: 104.7428 cm^3
• Polarizability: 40.65978 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: 4.9
• LOG S: -4.64
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5