1-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 485517
• Molecular Formular: C28H26N2O3S
• Molecular Mass: 470.58264
• Monoisotopic Mass: 470.1664137
• SMILES: N1(C(=O)Cc2ncsc2)Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O)Cc1cscn1
• InChI: InChI=1S/C28H26N2O3S/c31-26(16-24-18-34-19-29-24)30-13-14-33-25-12-11-22(15-23(25)17-30)28(32)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,15,18-19,27-28,32H,13-14,16-17H2
• InChIKey: FJGRCRSSCOGAEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1,3-thiazol-4-yl)ethanone
• Synonyms: 2,2-diphenyl-1-[4-(1,3-thiazol-4-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.495453
• LogD (pH = 7.4): 4.4956493
• Log P: 4.495652
• Molar Refractivity: 133.3447 cm^3
• Polarizability: 51.45561 Å^3
• Polar Surface Area: 62.66 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: 4.7
• LOG S: -5.71
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6