[4-(1-benzyl-1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl](2-chloro-6-fluorophenyl)methanol

• ChemBase ID: 395349
• Molecular Formular: C27H23ClFN3O3
• Molecular Mass: 491.9412232
• Monoisotopic Mass: 491.14119751
• SMILES: c1(C(=O)N2Cc3cc(C(c4c(Cl)cccc4F)O)ccc3OCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(c1c(F)cccc1Cl)O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C27H23ClFN3O3/c28-22-7-4-8-23(29)25(22)26(33)19-9-10-24-20(13-19)16-31(11-12-35-24)27(34)21-14-30-32(17-21)15-18-5-2-1-3-6-18/h1-10,13-14,17,26,33H,11-12,15-16H2
• InChIKey: GTACNVXYUQGWOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1-benzyl-1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl](2-chloro-6-fluorophenyl)methanol
• IUPAC Traditional name: [4-(1-benzylpyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl](2-chloro-6-fluorophenyl)methanol
• Synonyms: {4-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(2-chloro-6-fluorophenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.172335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5824738
• LogD (pH = 7.4): 4.5824842
• Log P: 4.582485
• Molar Refractivity: 143.6725 cm^3
• Polarizability: 49.99613 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.36
• LOG S: -6.78
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5