2-phenyl-1-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}ethan-1-ol

• ChemBase ID: 352936
• Molecular Formular: C27H27N3O2
• Molecular Mass: 425.52218
• Monoisotopic Mass: 425.21032712
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1Cc2cc(C(Cc3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1c[nH]nc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H27N3O2/c31-25(15-20-7-3-1-4-8-20)22-11-12-26-23(16-22)18-30(13-14-32-26)19-24-17-28-29-27(24)21-9-5-2-6-10-21/h1-12,16-17,25,31H,13-15,18-19H2,(H,28,29)
• InChIKey: LXZRPQKTPRFWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}ethan-1-ol
• IUPAC Traditional name: 2-phenyl-1-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}ethanol
• Synonyms: 2-phenyl-1-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.110917
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0236154
• LogD (pH = 7.4): 4.633622
• Log P: 4.9527307
• Molar Refractivity: 128.0128 cm^3
• Polarizability: 50.391335 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.46
• LOG S: -4.76
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6