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

• ChemBase ID: 373770
• Molecular Formular: C27H24N2O3S
• Molecular Mass: 456.55606
• Monoisotopic Mass: 456.15076364
• SMILES: N1(C(=O)c2scnc2)Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1cncs1
• InChI: InChI=1S/C27H24N2O3S/c30-26(25(19-7-3-1-4-8-19)20-9-5-2-6-10-20)21-11-12-23-22(15-21)17-29(13-14-32-23)27(31)24-16-28-18-33-24/h1-12,15-16,18,25-26,30H,13-14,17H2
• InChIKey: KUDKYTVQAKUSHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.262071
• LogD (pH = 7.4): 4.2620754
• Log P: 4.262076
• Molar Refractivity: 129.4494 cm^3
• Polarizability: 49.41761 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: -5.25
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5