7-(3-chlorophenyl)-4-[(1-propyl-1H-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 452968
• Molecular Formular: C22H24ClN3O2
• Molecular Mass: 397.89786
• Monoisotopic Mass: 397.1557047
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H24ClN3O2/c1-2-7-26-8-6-24-21(26)15-25-9-10-28-22-18(14-25)11-17(13-20(22)27)16-4-3-5-19(23)12-16/h3-6,8,11-13,27H,2,7,9-10,14-15H2,1H3
• InChIKey: DMYLSEUWPQJSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.642158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6617103
• LogD (pH = 7.4): 4.2890058
• Log P: 4.315327
• Molar Refractivity: 112.0805 cm^3
• Polarizability: 44.428127 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.02
• LOG S: -4.53
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5