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

• ChemBase ID: 779347
• Molecular Formular: C25H26FN3O2
• Molecular Mass: 419.4912432
• Monoisotopic Mass: 419.20090531
• SMILES: C1(Oc2c(CN(C1)CC(=O)NC(Cc1ncccc1)C)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CN1Cc2ccccc2OC(C1)c1ccccc1F)NC(Cc1ccccn1)C
• InChI: InChI=1S/C25H26FN3O2/c1-18(14-20-9-6-7-13-27-20)28-25(30)17-29-15-19-8-2-5-12-23(19)31-24(16-29)21-10-3-4-11-22(21)26/h2-13,18,24H,14-17H2,1H3,(H,28,30)
• InChIKey: MQHBGPRSMNSLFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7164133
• LogD (pH = 7.4): 3.6120865
• Log P: 3.6489656
• Molar Refractivity: 117.4493 cm^3
• Polarizability: 45.671707 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.82
• LOG S: -4.98
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6