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

• ChemBase ID: 337947
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)C=C(C)C)cccc2)c1c(F)cccc1
• Canonical SMILES: CC(=CC(=O)NCCN1Cc2ccccc2OC(C1)c1ccccc1F)C
• InChI: InChI=1S/C22H25FN2O2/c1-16(2)13-22(26)24-11-12-25-14-17-7-3-6-10-20(17)27-21(15-25)18-8-4-5-9-19(18)23/h3-10,13,21H,11-12,14-15H2,1-2H3,(H,24,26)
• InChIKey: PSKMJDLYEXHMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.092741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.417652
• LogD (pH = 7.4): 3.776921
• Log P: 3.9205406
• Molar Refractivity: 105.5909 cm^3
• Polarizability: 40.418114 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.32
• LOG S: -5.36
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5