2-{[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol

• ChemBase ID: 413583
• Molecular Formular: C23H23NO3
• Molecular Mass: 361.43362
• Monoisotopic Mass: 361.1677936
• SMILES: N1(CC(Oc2c(C1)cccc2)c1c(OC)cccc1)Cc1c(O)cccc1
• Canonical SMILES: COc1ccccc1C1CN(Cc2c(O1)cccc2)Cc1ccccc1O
• InChI: InChI=1S/C23H23NO3/c1-26-22-13-7-4-10-19(22)23-16-24(14-17-8-2-5-11-20(17)25)15-18-9-3-6-12-21(18)27-23/h2-13,23,25H,14-16H2,1H3
• InChIKey: IMJUVXAFXYQWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol
• IUPAC Traditional name: 2-{[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}phenol
• Synonyms: 2-{[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.110567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7622621
• LogD (pH = 7.4): 3.4710548
• Log P: 3.9913354
• Molar Refractivity: 106.4344 cm^3
• Polarizability: 41.485367 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.69
• LOG S: -4.32
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3