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

• ChemBase ID: 861129
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)CCc1ncccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCc1ccccn1)c1cccnc1
• InChI: InChI=1S/C21H21N3O2/c25-20-13-17(16-4-3-7-22-14-16)12-18-15-24(10-11-26-21(18)20)9-6-19-5-1-2-8-23-19/h1-5,7-8,12-14,25H,6,9-11,15H2
• InChIKey: CTIHSJJGVIWUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6090355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39940467
• LogD (pH = 7.4): 2.1163094
• Log P: 2.5367193
• Molar Refractivity: 100.688 cm^3
• Polarizability: 40.307198 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.58
• LOG S: -0.78
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4