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

• ChemBase ID: 864547
• Molecular Formular: C21H19ClN2O2
• Molecular Mass: 366.84076
• Monoisotopic Mass: 366.11350554
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H19ClN2O2/c22-19-5-3-15(4-6-19)13-24-8-9-26-21-18(14-24)10-17(11-20(21)25)16-2-1-7-23-12-16/h1-7,10-12,25H,8-9,13-14H2
• InChIKey: VMTIDEKBXKZSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.603132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.991991
• LogD (pH = 7.4): 3.98888
• Log P: 4.039952
• Molar Refractivity: 103.4725 cm^3
• Polarizability: 41.281494 Å^3
• Polar Surface Area: 45.59 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: 4.13
• LOG S: -4.18
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3