2-phenyl-1-[4-(3-phenylprop-2-yn-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol

• ChemBase ID: 824230
• Molecular Formular: C26H25NO2
• Molecular Mass: 383.4822
• Monoisotopic Mass: 383.18852905
• SMILES: c12cc(C(Cc3ccccc3)O)ccc1OCCN(C2)CC#Cc1ccccc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CC#Cc1ccccc1)CCO2)Cc1ccccc1
• InChI: InChI=1S/C26H25NO2/c28-25(18-22-10-5-2-6-11-22)23-13-14-26-24(19-23)20-27(16-17-29-26)15-7-12-21-8-3-1-4-9-21/h1-6,8-11,13-14,19,25,28H,15-18,20H2
• InChIKey: GPSAYQRYBRFILG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-[4-(3-phenylprop-2-yn-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethan-1-ol
• IUPAC Traditional name: 2-phenyl-1-[4-(3-phenylprop-2-yn-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
• Synonyms: 2-phenyl-1-[4-(3-phenyl-2-propyn-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.001342
• LogD (pH = 7.4): 5.031623
• Log P: 5.089315
• Molar Refractivity: 115.1931 cm^3
• Polarizability: 45.199623 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.52
• LOG S: -5.49
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6