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

• ChemBase ID: 743283
• Molecular Formular: C24H26N2O2
• Molecular Mass: 374.47544
• Monoisotopic Mass: 374.19942808
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1ccc(cc1)C(C)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)C(C)C)c1ccccn1
• InChI: InChI=1S/C24H26N2O2/c1-17(2)19-8-6-18(7-9-19)15-26-11-12-28-24-21(16-26)13-20(14-23(24)27)22-5-3-4-10-25-22/h3-10,13-14,17,27H,11-12,15-16H2,1-2H3
• InChIKey: KYJCACMGACPOMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.457973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.358226
• LogD (pH = 7.4): 4.856521
• Log P: 5.0667667
• Molar Refractivity: 112.4865 cm^3
• Polarizability: 44.92785 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: 5.05
• LOG S: -5.03
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3