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

• ChemBase ID: 407213
• Molecular Formular: C22H23NO3S
• Molecular Mass: 381.48792
• Monoisotopic Mass: 381.1398646
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C22H23NO3S/c1-2-25-20-7-4-3-6-16(20)14-23-9-10-26-22-18(15-23)12-17(13-19(22)24)21-8-5-11-27-21/h3-8,11-13,24H,2,9-10,14-15H2,1H3
• InChIKey: BUXAIBROEKICSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.517869
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4869452
• LogD (pH = 7.4): 4.5608263
• Log P: 4.629864
• Molar Refractivity: 108.9263 cm^3
• Polarizability: 43.33173 Å^3
• Polar Surface Area: 41.93 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: 5.09
• LOG S: -4.62
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3