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

• ChemBase ID: 652549
• Molecular Formular: C21H20ClN3O3
• Molecular Mass: 397.8548
• Monoisotopic Mass: 397.1193192
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)C(n1nccc1)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C(n1cccn1)C
• InChI: InChI=1S/C21H20ClN3O3/c1-14(25-7-3-6-23-25)21(27)24-8-9-28-20-17(13-24)10-16(12-19(20)26)15-4-2-5-18(22)11-15/h2-7,10-12,14,26H,8-9,13H2,1H3
• InChIKey: ZUVYZXNVQVMHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4311082
• LogD (pH = 7.4): 3.428772
• Log P: 3.4312446
• Molar Refractivity: 118.1842 cm^3
• Polarizability: 42.340847 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.64
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3