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

• ChemBase ID: 451319
• Molecular Formular: C22H21FN2O3
• Molecular Mass: 380.4121432
• Monoisotopic Mass: 380.15362076
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)c1occc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccco1)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C22H21FN2O3/c23-18-8-3-2-7-17(18)21-15-25(14-16-6-1-4-9-19(16)28-21)12-11-24-22(26)20-10-5-13-27-20/h1-10,13,21H,11-12,14-15H2,(H,24,26)
• InChIKey: CLIUVVODBMMQSL-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}furan-2-carboxamide
• IUPAC Traditional name: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}furan-2-carboxamide
• Synonyms: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3263729
• LogD (pH = 7.4): 3.3861501
• Log P: 3.4486723
• Molar Refractivity: 104.0491 cm^3
• Polarizability: 39.56072 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -4.85
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5