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

• ChemBase ID: 531841
• Molecular Formular: C22H23NO2S
• Molecular Mass: 365.48852
• Monoisotopic Mass: 365.14494998
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C22H23NO2S/c1-2-16-5-7-17(8-6-16)14-23-9-10-25-22-19(15-23)12-18(13-20(22)24)21-4-3-11-26-21/h3-8,11-13,24H,2,9-10,14-15H2,1H3
• InChIKey: AJJUASDJWXKEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-ethylphenyl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(4-ethylphenyl)methyl]-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(4-ethylbenzyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.519429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.794656
• LogD (pH = 7.4): 5.2125497
• Log P: 5.3887177
• Molar Refractivity: 107.3567 cm^3
• Polarizability: 42.601254 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.67
• LOG S: -5.15
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3