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

• ChemBase ID: 696066
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(C(=O)C(CN)C)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: NCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C20H24N2O3/c1-13-5-3-4-6-17(13)15-9-16-12-22(20(24)14(2)11-21)7-8-25-19(16)18(23)10-15/h3-6,9-10,14,23H,7-8,11-12,21H2,1-2H3
• InChIKey: RBKIZWNPXMKZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40873852
• LogD (pH = 7.4): 0.81205803
• Log P: 2.0775905
• Molar Refractivity: 98.158 cm^3
• Polarizability: 39.222218 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -3.53
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 3