1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 762378
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1)C(n1nccc1)CC
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)n1cccn1
• InChI: InChI=1S/C21H22N4O3/c1-2-18(25-8-4-7-23-25)21(27)24-9-10-28-20-17(14-24)11-16(12-19(20)26)15-5-3-6-22-13-15/h3-8,11-13,18,26H,2,9-10,14H2,1H3
• InChIKey: VFDXMSUBWOIBMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyrazol-1-yl)butan-1-one
• Synonyms: 4-[2-(1H-pyrazol-1-yl)butanoyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0725405
• LogD (pH = 7.4): 2.1285293
• Log P: 2.1320498
• Molar Refractivity: 115.7465 cm^3
• Polarizability: 41.42219 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -3.37
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4