2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

• ChemBase ID: 323536
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: N1(CC(=O)N(Cc2ncc[nH]2)C)CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)CN1Cc2ccccc2OC(C1)c1ccccc1F)Cc1[nH]ccn1
• InChI: InChI=1S/C22H23FN4O2/c1-26(14-21-24-10-11-25-21)22(28)15-27-12-16-6-2-5-9-19(16)29-20(13-27)17-7-3-4-8-18(17)23/h2-11,20H,12-15H2,1H3,(H,24,25)
• InChIKey: FTGYTBUGOLVABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7660573
• LogD (pH = 7.4): 2.2474892
• Log P: 2.3099508
• Molar Refractivity: 108.1887 cm^3
• Polarizability: 41.554375 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.03
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5