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

• ChemBase ID: 401486
• Molecular Formular: C17H15NO2S
• Molecular Mass: 297.3715
• Monoisotopic Mass: 297.08234973
• SMILES: c1(c2cc3c(c(c2)O)OCCNC3)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCNC2)c1csc2c1cccc2
• InChI: InChI=1S/C17H15NO2S/c19-15-8-11(7-12-9-18-5-6-20-17(12)15)14-10-21-16-4-2-1-3-13(14)16/h1-4,7-8,10,18-19H,5-6,9H2
• InChIKey: GIKOLCXSCRAGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.64179
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6590928
• LogD (pH = 7.4): 2.345786
• Log P: 3.2147212
• Molar Refractivity: 84.2574 cm^3
• Polarizability: 35.093193 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: 4.13
• LOG S: -3.89
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1