7-(1,3-benzothiazol-2-yl)-4-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 485634
• Molecular Formular: C21H18N4O2S
• Molecular Mass: 390.45822
• Monoisotopic Mass: 390.11504684
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(c1nnc(cc1)C)C2
• Canonical SMILES: Cc1ccc(nn1)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H18N4O2S/c1-13-6-7-19(24-23-13)25-8-9-27-20-15(12-25)10-14(11-17(20)26)21-22-16-4-2-3-5-18(16)28-21/h2-7,10-11,26H,8-9,12H2,1H3
• InChIKey: GSQJHVKUTFINFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310821
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8367004
• LogD (pH = 7.4): 3.860736
• Log P: 3.8663828
• Molar Refractivity: 120.358 cm^3
• Polarizability: 42.681866 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.44
• LOG S: -4.98
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 2