7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 586547
• Molecular Formular: C15H14ClNO2
• Molecular Mass: 275.73016
• Monoisotopic Mass: 275.07130637
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCNC2
• Canonical SMILES: Clc1cccc(c1)c1cc(O)c2c(c1)CNCCO2
• InChI: InChI=1S/C15H14ClNO2/c16-13-3-1-2-10(7-13)11-6-12-9-17-4-5-19-15(12)14(18)8-11/h1-3,6-8,17-18H,4-5,9H2
• InChIKey: YYRFRDBMEPSUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.681969
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3768171
• LogD (pH = 7.4): 2.0599918
• Log P: 2.9477525
• Molar Refractivity: 75.7221 cm^3
• Polarizability: 30.736744 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -2.36
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1