(2E)-N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-4-methylpent-2-enamide

• ChemBase ID: 697980
• Molecular Formular: C23H27FN2O2
• Molecular Mass: 382.4710832
• Monoisotopic Mass: 382.20565633
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)/C=C/C(C)C)cccc2)c1c(F)cccc1
• Canonical SMILES: CC(/C=C/C(=O)NCCN1Cc2ccccc2OC(C1)c1ccccc1F)C
• InChI: InChI=1S/C23H27FN2O2/c1-17(2)11-12-23(27)25-13-14-26-15-18-7-3-6-10-21(18)28-22(16-26)19-8-4-5-9-20(19)24/h3-12,17,22H,13-16H2,1-2H3,(H,25,27)/b12-11+
• InChIKey: HWSHBJWDLIKATJ-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-4-methylpent-2-enamide
• IUPAC Traditional name: (2E)-N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-4-methylpent-2-enamide
• Synonyms: (2E)-N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-4-methyl-2-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.154195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.905878
• LogD (pH = 7.4): 4.2651477
• Log P: 4.408767
• Molar Refractivity: 110.4585 cm^3
• Polarizability: 42.259804 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: 4.85
• LOG S: -5.92
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5