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

• ChemBase ID: 458052
• Molecular Formular: C22H23NO3S
• Molecular Mass: 381.48792
• Monoisotopic Mass: 381.1398646
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C22H23NO3S/c1-2-25-19-7-5-16(6-8-19)14-23-9-10-26-22-18(15-23)12-17(13-20(22)24)21-4-3-11-27-21/h3-8,11-13,24H,2,9-10,14-15H2,1H3
• InChIKey: XNOXAZNSFBTEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.51823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.333154
• LogD (pH = 7.4): 4.5335937
• Log P: 4.629864
• Molar Refractivity: 108.9263 cm^3
• Polarizability: 43.331482 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: -4.72
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3