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

• ChemBase ID: 692756
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3O)c2ccccn2)cc(c1)OC
• InChI: InChI=1S/C23H24N2O4/c1-27-19-9-16(10-20(13-19)28-2)14-25-7-8-29-23-18(15-25)11-17(12-22(23)26)21-5-3-4-6-24-21/h3-6,9-13,26H,7-8,14-15H2,1-2H3
• InChIKey: SZGUZQWBFGTYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.455449
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3706477
• LogD (pH = 7.4): 3.4412065
• Log P: 3.506415
• Molar Refractivity: 111.2221 cm^3
• Polarizability: 44.45394 Å^3
• Polar Surface Area: 64.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.63
• LOG S: -3.64
• Polar Surface Area: 64.05 Å^2
• Rotatable Bonds: 3