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

• ChemBase ID: 854537
• Molecular Formular: C27H27N3O2
• Molecular Mass: 425.52218
• Monoisotopic Mass: 425.21032712
• SMILES: c12cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCCN(C1)Cc1n[nH]cc1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)Cc1n[nH]cc1
• InChI: InChI=1S/C27H27N3O2/c31-27(26(20-7-3-1-4-8-20)21-9-5-2-6-10-21)22-11-12-25-23(17-22)18-30(15-16-32-25)19-24-13-14-28-29-24/h1-14,17,26-27,31H,15-16,18-19H2,(H,28,29)
• InChIKey: ZYHVSLAQMFMXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9084098
• LogD (pH = 7.4): 4.4842963
• Log P: 4.4999037
• Molar Refractivity: 127.293 cm^3
• Polarizability: 48.993855 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: 4.11
• LOG S: -4.26
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6