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

• ChemBase ID: 575527
• Molecular Formular: C28H25NO3S
• Molecular Mass: 455.568
• Monoisotopic Mass: 455.15551467
• SMILES: N1(C(=O)c2cscc2)Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1cscc1
• InChI: InChI=1S/C28H25NO3S/c30-27(26(20-7-3-1-4-8-20)21-9-5-2-6-10-21)22-11-12-25-24(17-22)18-29(14-15-32-25)28(31)23-13-16-33-19-23/h1-13,16-17,19,26-27,30H,14-15,18H2
• InChIKey: XVQHLTQWCXFKDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2512856
• LogD (pH = 7.4): 5.2512856
• Log P: 5.2512856
• Molar Refractivity: 131.5627 cm^3
• Polarizability: 50.288456 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.86
• LOG S: -6.42
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5