2,2-diphenyl-1-[4-(1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol

• ChemBase ID: 832933
• Molecular Formular: C27H24N2O3S
• Molecular Mass: 456.55606
• Monoisotopic Mass: 456.15076364
• SMILES: c1(C(=O)N2Cc3cc(C(C(c4ccccc4)c4ccccc4)O)ccc3OCC2)ncsc1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1cscn1
• InChI: InChI=1S/C27H24N2O3S/c30-26(25(19-7-3-1-4-8-19)20-9-5-2-6-10-20)21-11-12-24-22(15-21)16-29(13-14-32-24)27(31)23-17-33-18-28-23/h1-12,15,17-18,25-26,30H,13-14,16H2
• InChIKey: UICBHYCYYFTGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diphenyl-1-[4-(1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol
• IUPAC Traditional name: 2,2-diphenyl-1-[4-(1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
• Synonyms: 2,2-diphenyl-1-[4-(1,3-thiazol-4-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5154862
• LogD (pH = 7.4): 4.5154867
• Log P: 4.5154867
• Molar Refractivity: 129.2933 cm^3
• Polarizability: 49.412735 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -5.35
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5