7-(1,3-benzothiazol-2-yl)-4-[(5-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 723746
• Molecular Formular: C22H20N2O2S2
• Molecular Mass: 408.5364
• Monoisotopic Mass: 408.09661989
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H20N2O2S2/c1-14-6-7-17(27-14)13-24-8-9-26-21-16(12-24)10-15(11-19(21)25)22-23-18-4-2-3-5-20(18)28-22/h2-7,10-11,25H,8-9,12-13H2,1H3
• InChIKey: HKFZYCXGGBQRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.315018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2370825
• LogD (pH = 7.4): 5.583583
• Log P: 5.7300925
• Molar Refractivity: 123.8069 cm^3
• Polarizability: 45.346027 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.21
• LOG S: -5.49
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3