7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 585007
• Molecular Formular: C24H26FN5O3
• Molecular Mass: 451.4933432
• Monoisotopic Mass: 451.20196794
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(c3ccc(cc3)F)CC2)nonc1C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1nonc1C
• InChI: InChI=1S/C24H26FN5O3/c1-17-23(27-33-26-17)24(31)30-12-13-32-22-7-2-18(14-19(22)16-30)15-28-8-10-29(11-9-28)21-5-3-20(25)4-6-21/h2-7,14H,8-13,15-16H2,1H3
• InChIKey: YRDOTCKIIMOYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.57597315
• LogD (pH = 7.4): 2.2246237
• Log P: 2.5949194
• Molar Refractivity: 123.9344 cm^3
• Polarizability: 45.565025 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.55
• LOG S: -3.39
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 4