7-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 342126
• Molecular Formular: C24H24ClNO3
• Molecular Mass: 409.90526
• Monoisotopic Mass: 409.14447131
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C24H24ClNO3/c1-16-10-17(6-7-23(16)28-2)14-26-8-9-29-24-20(15-26)11-19(13-22(24)27)18-4-3-5-21(25)12-18/h3-7,10-13,27H,8-9,14-15H2,1-2H3
• InChIKey: SXMRWMJNMVIPQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-(4-methoxy-3-methylbenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.643914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9826584
• LogD (pH = 7.4): 5.4252644
• Log P: 5.613374
• Molar Refractivity: 117.1338 cm^3
• Polarizability: 46.4638 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.91
• LOG S: -5.43
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3