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

• ChemBase ID: 832086
• Molecular Formular: C23H23FN2O3
• Molecular Mass: 394.4387232
• Monoisotopic Mass: 394.16927083
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCCc1occc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CN1Cc2ccccc2OC(C1)c1ccccc1F)NCCc1ccco1
• InChI: InChI=1S/C23H23FN2O3/c24-20-9-3-2-8-19(20)22-15-26(14-17-6-1-4-10-21(17)29-22)16-23(27)25-12-11-18-7-5-13-28-18/h1-10,13,22H,11-12,14-16H2,(H,25,27)
• InChIKey: NSBUTVVWEDSKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.437422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4489918
• LogD (pH = 7.4): 3.2234297
• Log P: 3.2517848
• Molar Refractivity: 108.2665 cm^3
• Polarizability: 41.60341 Å^3
• Polar Surface Area: 54.71 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: 4.33
• LOG S: -4.71
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6