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

• ChemBase ID: 465263
• Molecular Formular: C26H31N5O2
• Molecular Mass: 445.55664
• Monoisotopic Mass: 445.24777526
• SMILES: n1(ncc(c1)CN1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1)c1ccccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C26H31N5O2/c1-21(32)30-11-9-28(10-12-30)17-22-7-8-26-24(15-22)20-29(13-14-33-26)18-23-16-27-31(19-23)25-5-3-2-4-6-25/h2-8,15-16,19H,9-14,17-18,20H2,1H3
• InChIKey: YDBAXPVHUNYCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.08500724
• LogD (pH = 7.4): 2.2178955
• Log P: 2.4111488
• Molar Refractivity: 130.9332 cm^3
• Polarizability: 50.737015 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.11
• LOG S: -2.11
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 5