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

• ChemBase ID: 345329
• Molecular Formular: C28H29NO3
• Molecular Mass: 427.53476
• Monoisotopic Mass: 427.21474379
• SMILES: C1(=Cc2c(CC1)cccc2)c1cc2CN(Cc3cc(OCCO)ccc3)CCOc2cc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(CC1)cccc2
• InChI: InChI=1S/C28H29NO3/c30-13-15-31-27-7-3-4-21(16-27)19-29-12-14-32-28-11-10-25(18-26(28)20-29)24-9-8-22-5-1-2-6-23(22)17-24/h1-7,10-11,16-18,30H,8-9,12-15,19-20H2
• InChIKey: LDIPXPPKODWTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.334296
• LogD (pH = 7.4): 4.888694
• Log P: 5.1510773
• Molar Refractivity: 129.4388 cm^3
• Polarizability: 49.82594 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.6
• LOG S: -5.86
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6