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

• ChemBase ID: 599055
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C20H23NO4/c1-13-6-4-5-7-17(13)15-10-16-12-21(14(2)20(23)24-3)8-9-25-19(16)18(22)11-15/h4-7,10-11,14,22H,8-9,12H2,1-3H3
• InChIKey: DRTHFTCMQGEBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.64562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3992524
• LogD (pH = 7.4): 3.6287904
• Log P: 3.6351695
• Molar Refractivity: 96.6008 cm^3
• Polarizability: 38.7705 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.51
• LOG S: -3.68
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4