4-{[4-(2-methylphenyl)phenyl]methyl}-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 838083
• Molecular Formular: C28H26N2O2
• Molecular Mass: 422.51824
• Monoisotopic Mass: 422.19942808
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)c1ccccc1C)c1ccccn1
• InChI: InChI=1S/C28H26N2O2/c1-20-6-2-3-7-25(20)22-11-9-21(10-12-22)18-30-14-15-32-28-24(19-30)16-23(17-27(28)31)26-8-4-5-13-29-26/h2-13,16-17,31H,14-15,18-19H2,1H3
• InChIKey: OJCUIBGNKIOOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2-methylphenyl)phenyl]methyl}-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-{[4-(2-methylphenyl)phenyl]methyl}-7-(pyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(2'-methyl-4-biphenylyl)methyl]-7-(2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.459063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1557593
• LogD (pH = 7.4): 5.7217555
• Log P: 5.982404
• Molar Refractivity: 128.4731 cm^3
• Polarizability: 52.293907 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.71
• LOG S: -6.03
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4