2-phenyl-1-[4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol

• ChemBase ID: 403180
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1ncccc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C23H24N2O2/c26-22(14-18-6-2-1-3-7-18)19-9-10-23-20(15-19)16-25(12-13-27-23)17-21-8-4-5-11-24-21/h1-11,15,22,26H,12-14,16-17H2
• InChIKey: KMHHDZVKDAYKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-[4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol
• IUPAC Traditional name: 2-phenyl-1-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
• Synonyms: 2-phenyl-1-[4-(2-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.739907
• LogD (pH = 7.4): 3.4553423
• Log P: 3.4792707
• Molar Refractivity: 106.8821 cm^3
• Polarizability: 41.69367 Å^3
• Polar Surface Area: 45.59 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: 3.07
• LOG S: -4.01
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5