4-(3-phenylbutyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 693455
• Molecular Formular: C23H25NO2S
• Molecular Mass: 379.5151
• Monoisotopic Mass: 379.16060005
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)CCC(c1ccccc1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCC(c1ccccc1)C)c1cccs1
• InChI: InChI=1S/C23H25NO2S/c1-17(18-6-3-2-4-7-18)9-10-24-11-12-26-23-20(16-24)14-19(15-21(23)25)22-8-5-13-27-22/h2-8,13-15,17,25H,9-12,16H2,1H3
• InChIKey: RPRLWVVOMATCPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9217386
• LogD (pH = 7.4): 4.6874895
• Log P: 5.2836857
• Molar Refractivity: 111.6191 cm^3
• Polarizability: 44.451176 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.94
• LOG S: -5.45
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5