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

• ChemBase ID: 617215
• Molecular Formular: C23H23ClN2O2
• Molecular Mass: 394.89392
• Monoisotopic Mass: 394.14480567
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C23H23ClN2O2/c1-2-16-6-7-21(25-13-16)15-26-8-9-28-23-19(14-26)10-18(12-22(23)27)17-4-3-5-20(24)11-17/h3-7,10-13,27H,2,8-9,14-15H2,1H3
• InChIKey: ZGTPLZGOAWLVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.642131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.468312
• LogD (pH = 7.4): 5.0603004
• Log P: 5.079414
• Molar Refractivity: 112.5925 cm^3
• Polarizability: 44.890877 Å^3
• Polar Surface Area: 45.59 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: 3.91
• LOG S: -3.11
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4