methyl 4-{[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoate

• ChemBase ID: 704425
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C23H22N2O4/c1-28-23(27)17-6-4-16(5-7-17)14-25-9-10-29-22-20(15-25)11-19(12-21(22)26)18-3-2-8-24-13-18/h2-8,11-13,26H,9-10,14-15H2,1H3
• InChIKey: IHALTZVXXMMANO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}benzoate
• Synonyms: methyl 4-{[9-hydroxy-7-(3-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.08
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 3.38

JChem

• Molar Refractivity: 110.693 cm^3
• Polarizability: 43.83238 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.603822
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0219927
• LogD (pH = 7.4): 3.3250668
• Log P: 3.439384