6-amino-1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]hexan-1-one

• ChemBase ID: 461988
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C(=O)CCCCCN
• Canonical SMILES: NCCCCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H28N2O3/c1-16-7-4-5-8-19(16)17-13-18-15-24(21(26)9-3-2-6-10-23)11-12-27-22(18)20(25)14-17/h4-5,7-8,13-14,25H,2-3,6,9-12,15,23H2,1H3
• InChIKey: YPWUAOJHPMQQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]hexan-1-one
• IUPAC Traditional name: 6-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]hexan-1-one
• Synonyms: 4-(6-aminohexanoyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.538874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14024976
• LogD (pH = 7.4): 0.6642794
• Log P: 2.4001966
• Molar Refractivity: 107.5405 cm^3
• Polarizability: 42.912407 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -4.07
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 6