7-(3-chlorophenyl)-4-(1-ethylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 403541
• Molecular Formular: C22H27ClN2O2
• Molecular Mass: 386.91498
• Monoisotopic Mass: 386.17610579
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H27ClN2O2/c1-2-24-8-6-20(7-9-24)25-10-11-27-22-18(15-25)12-17(14-21(22)26)16-4-3-5-19(23)13-16/h3-5,12-14,20,26H,2,6-11,15H2,1H3
• InChIKey: XBYQOMPEMXCSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.834735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2833731
• LogD (pH = 7.4): 1.9436779
• Log P: 3.319774
• Molar Refractivity: 111.2165 cm^3
• Polarizability: 44.439034 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.09
• LOG S: -4.51
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3