4-(2-ethylbutyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 335254
• Molecular Formular: C25H36N4O
• Molecular Mass: 408.57954
• Monoisotopic Mass: 408.28891179
• SMILES: N1(c2ncccc2)CCN(Cc2cc3CN(CC(CC)CC)CCOc3cc2)CC1
• Canonical SMILES: CCC(CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1)CC
• InChI: InChI=1S/C25H36N4O/c1-3-21(4-2)18-28-15-16-30-24-9-8-22(17-23(24)20-28)19-27-11-13-29(14-12-27)25-7-5-6-10-26-25/h5-10,17,21H,3-4,11-16,18-20H2,1-2H3
• InChIKey: JCLJQARKKLRVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.017323067
• LogD (pH = 7.4): 3.1305242
• Log P: 4.7753086
• Molar Refractivity: 125.289 cm^3
• Polarizability: 48.238464 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 4.5
• LOG S: -3.43