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

• ChemBase ID: 447357
• Molecular Formular: C21H17NO2S2
• Molecular Mass: 379.49518
• Monoisotopic Mass: 379.07007079
• SMILES: S1c2c(Sc3c1cccc3)cccc2c1cc2c(c(c1)O)OCCNC2
• Canonical SMILES: Oc1cc(cc2c1OCCNC2)c1cccc2c1Sc1ccccc1S2
• InChI: InChI=1S/C21H17NO2S2/c23-16-11-13(10-14-12-22-8-9-24-20(14)16)15-4-3-7-19-21(15)26-18-6-2-1-5-17(18)25-19/h1-7,10-11,22-23H,8-9,12H2
• InChIKey: HYQYHGPABOLAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(thianthren-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(thianthren-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• Synonyms: 7-thianthren-1-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6513605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1844878
• LogD (pH = 7.4): 3.8702242
• Log P: 4.744076
• Molar Refractivity: 110.2275 cm^3
• Polarizability: 43.864872 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.32
• LOG S: -5.76
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1