3-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propane-1,2-diol

• ChemBase ID: 592470
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC(O)CO
• Canonical SMILES: OCC(CN1CCOc2c(C1)cc(cc2O)c1ccccc1C)O
• InChI: InChI=1S/C19H23NO4/c1-13-4-2-3-5-17(13)14-8-15-10-20(11-16(22)12-21)6-7-24-19(15)18(23)9-14/h2-5,8-9,16,21-23H,6-7,10-12H2,1H3
• InChIKey: MLIMGGSSABJITJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propane-1,2-diol
• IUPAC Traditional name: 3-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol
• Synonyms: 3-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.647255
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.55825865
• LogD (pH = 7.4): 1.956924
• Log P: 2.1220908
• Molar Refractivity: 93.508 cm^3
• Polarizability: 37.40128 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.57
• LOG S: -1.94
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 4