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

• ChemBase ID: 675491
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCOCC
• Canonical SMILES: CCOCCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H22N2O3S/c1-2-24-9-7-22-8-10-25-19-15(13-22)11-14(12-17(19)23)20-21-16-5-3-4-6-18(16)26-20/h3-6,11-12,23H,2,7-10,13H2,1H3
• InChIKey: CLGBGIFRZHWQER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.313663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5252886
• LogD (pH = 7.4): 3.67091
• Log P: 3.7567098
• Molar Refractivity: 113.0402 cm^3
• Polarizability: 41.558315 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -4.1
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5