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

• ChemBase ID: 435361
• Molecular Formular: C27H26N2O2S
• Molecular Mass: 442.57254
• Monoisotopic Mass: 442.17149908
• SMILES: c12cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCCN(C1)Cc1nccs1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)Cc1nccs1
• InChI: InChI=1S/C27H26N2O2S/c30-27(26(20-7-3-1-4-8-20)21-9-5-2-6-10-21)22-11-12-24-23(17-22)18-29(14-15-31-24)19-25-28-13-16-32-25/h1-13,16-17,26-27,30H,14-15,18-19H2
• InChIKey: JCKMWJYCVUXWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.013145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3322577
• LogD (pH = 7.4): 4.833985
• Log P: 4.846207
• Molar Refractivity: 128.6632 cm^3
• Polarizability: 49.946857 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -4.15
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6