7-(2-methylphenyl)-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 561913
• Molecular Formular: C20H20N2O2S
• Molecular Mass: 352.45
• Monoisotopic Mass: 352.12454889
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1nccs1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1nccs1)c1ccccc1C
• InChI: InChI=1S/C20H20N2O2S/c1-14-4-2-3-5-17(14)15-10-16-12-22(13-19-21-6-9-25-19)7-8-24-20(16)18(23)11-15/h2-6,9-11,23H,7-8,12-13H2,1H3
• InChIKey: WLLXKRWHVMIJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methylphenyl)-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(2-methylphenyl)-4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(2-methylphenyl)-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.4683156
• LogD (pH = 7.4): 3.8873205
• Log P: 3.89896
• Molar Refractivity: 100.4012 cm^3
• Polarizability: 39.852642 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.645695
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.09
• LOG S: -4.25
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4