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

• ChemBase ID: 471684
• Molecular Formular: C19H18N2O4S
• Molecular Mass: 370.42222
• Monoisotopic Mass: 370.09872807
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H18N2O4S/c1-24-11-17(23)21-6-7-25-18-13(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: COBMXSLBXBZONN-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-methoxyethan-1-one
• IUPAC Traditional name: 1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(methoxyacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310689
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4994383
• LogD (pH = 7.4): 2.494385
• Log P: 2.49965
• Molar Refractivity: 107.9727 cm^3
• Polarizability: 39.394848 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -4.33
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 3