1-[4-({4-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 789017
• Molecular Formular: C27H35N3O4
• Molecular Mass: 465.5845
• Monoisotopic Mass: 465.26275662
• SMILES: N1(C(=O)C)CCN(Cc2cc3CN(CC(Cc4cc5c(OCO5)cc4)C)CCOc3cc2)CC1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C27H35N3O4/c1-20(13-22-3-6-26-27(15-22)34-19-33-26)16-29-11-12-32-25-5-4-23(14-24(25)18-29)17-28-7-9-30(10-8-28)21(2)31/h3-6,14-15,20H,7-13,16-19H2,1-2H3
• InChIKey: AHBXKXOSVLZCMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({4-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({4-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• Synonyms: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7219291
• LogD (pH = 7.4): 1.8267746
• Log P: 3.0467663
• Molar Refractivity: 132.166 cm^3
• Polarizability: 51.56248 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.53
• LOG S: -0.86
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 6