1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 594835
• Molecular Formular: C19H18N2O3S2
• Molecular Mass: 386.48782
• Monoisotopic Mass: 386.07588445
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H18N2O3S2/c1-25-11-17(23)21-6-7-24-18-13(10-21)8-12(9-15(18)22)19-20-14-4-2-3-5-16(14)26-19/h2-5,8-9,22H,6-7,10-11H2,1H3
• InChIKey: CNPUTSLTCONNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylsulfanyl)ethanone
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-[(methylthio)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2871344
• LogD (pH = 7.4): 3.2820811
• Log P: 3.2873461
• Molar Refractivity: 113.9995 cm^3
• Polarizability: 41.762894 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -5.13
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3