1-{4-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-methylpropan-1-ol

• ChemBase ID: 384457
• Molecular Formular: C20H24ClNO2
• Molecular Mass: 345.86306
• Monoisotopic Mass: 345.14955669
• SMILES: c12cc(C(C(C)C)O)ccc2OCCN(C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(C(C)C)O
• InChI: InChI=1S/C20H24ClNO2/c1-14(2)20(23)16-5-8-19-17(11-16)13-22(9-10-24-19)12-15-3-6-18(21)7-4-15/h3-8,11,14,20,23H,9-10,12-13H2,1-2H3
• InChIKey: KAPYUUODZIYLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-methylpropan-1-ol
• IUPAC Traditional name: 1-{4-[(4-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-2-methylpropan-1-ol
• Synonyms: 1-[4-(4-chlorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-methyl-1-propanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.229131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2513971
• LogD (pH = 7.4): 4.37606
• Log P: 4.4506845
• Molar Refractivity: 98.7426 cm^3
• Polarizability: 38.596233 Å^3
• Polar Surface Area: 32.7 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 4.64
• LOG S: -3.86
• Polar Surface Area: 32.7 Å^2