1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 591211
• Molecular Formular: C16H18ClN3O2
• Molecular Mass: 319.78602
• Monoisotopic Mass: 319.10875451
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)Cl)C(n1nccc1)CC
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(Cl)cc2)n1cccn1
• InChI: InChI=1S/C16H18ClN3O2/c1-2-14(20-7-3-6-18-20)16(21)19-8-9-22-15-5-4-13(17)10-12(15)11-19/h3-7,10,14H,2,8-9,11H2,1H3
• InChIKey: QEWWOSBWEJEKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(pyrazol-1-yl)butan-1-one
• Synonyms: 7-chloro-4-[2-(1H-pyrazol-1-yl)butanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6100025
• LogD (pH = 7.4): 2.6101055
• Log P: 2.610107
• Molar Refractivity: 95.5911 cm^3
• Polarizability: 32.659058 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -4.03
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3