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

• ChemBase ID: 844211
• Molecular Formular: C22H24ClN3O2
• Molecular Mass: 397.89786
• Monoisotopic Mass: 397.1557047
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCCn1c(ncc1)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCCn3ccnc3C)CCOc2c(c1)O
• InChI: InChI=1S/C22H24ClN3O2/c1-16-24-6-9-26(16)8-3-7-25-10-11-28-22-19(15-25)12-18(14-21(22)27)17-4-2-5-20(23)13-17/h2,4-6,9,12-14,27H,3,7-8,10-11,15H2,1H3
• InChIKey: PAJKLBVZWKWOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.652009
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73839486
• LogD (pH = 7.4): 2.961583
• Log P: 3.5013835
• Molar Refractivity: 112.2634 cm^3
• Polarizability: 44.352276 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: 3.14
• LOG S: -3.77
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5