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

• ChemBase ID: 466980
• Molecular Formular: C26H28FN3O2
• Molecular Mass: 433.5178232
• Monoisotopic Mass: 433.21655537
• SMILES: C1(Oc2c(CN(C1)CCC(=O)NCCCc1ccncc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CCN1Cc2ccccc2OC(C1)c1ccccc1F)NCCCc1ccncc1
• InChI: InChI=1S/C26H28FN3O2/c27-23-9-3-2-8-22(23)25-19-30(18-21-7-1-4-10-24(21)32-25)17-13-26(31)29-14-5-6-20-11-15-28-16-12-20/h1-4,7-12,15-16,25H,5-6,13-14,17-19H2,(H,29,31)
• InChIKey: MBEJAVWIJMWJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 47.51269 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.927905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.347177
• LogD (pH = 7.4): 3.2201962
• Log P: 3.8841486
• Molar Refractivity: 122.9087 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 4.15
• LOG S: -5.34