N-{2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide

• ChemBase ID: 445357
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H24N2O3/c1-14-5-3-4-6-18(14)16-11-17-13-22(8-7-21-15(2)23)9-10-25-20(17)19(24)12-16/h3-6,11-12,24H,7-10,13H2,1-2H3,(H,21,23)
• InChIKey: ZKJGPHOQVGNBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}acetamide
• Synonyms: N-{2-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.64627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2999445
• LogD (pH = 7.4): 2.3928936
• Log P: 2.4643905
• Molar Refractivity: 98.6468 cm^3
• Polarizability: 39.222282 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -3.15
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4