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

• ChemBase ID: 694343
• Molecular Formular: C23H22ClNO3
• Molecular Mass: 395.87868
• Monoisotopic Mass: 395.12882125
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C23H22ClNO3/c1-27-21-7-2-4-16(10-21)14-25-8-9-28-23-19(15-25)11-18(13-22(23)26)17-5-3-6-20(24)12-17/h2-7,10-13,26H,8-9,14-15H2,1H3
• InChIKey: DLTHZENQQJCRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.643434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5896893
• LogD (pH = 7.4): 4.95143
• Log P: 5.099953
• Molar Refractivity: 112.0926 cm^3
• Polarizability: 44.696896 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: 4.33
• LOG S: -4.78
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4