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

• ChemBase ID: 735994
• Molecular Formular: C21H22N2O2S
• Molecular Mass: 366.47658
• Monoisotopic Mass: 366.14019895
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H22N2O2S/c1-14-5-3-4-6-19(14)16-9-17-11-23(12-18-13-26-15(2)22-18)7-8-25-21(17)20(24)10-16/h3-6,9-10,13,24H,7-8,11-12H2,1-2H3
• InChIKey: ZLZYTSNTPHFQBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.645709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.556636
• LogD (pH = 7.4): 4.0171847
• Log P: 4.03033
• Molar Refractivity: 104.9927 cm^3
• Polarizability: 41.611195 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -3.59
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3