2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N,N-diethylacetamide

• ChemBase ID: 600988
• Molecular Formular: C21H25ClN2O3
• Molecular Mass: 388.8878
• Monoisotopic Mass: 388.15537035
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)CC
• InChI: InChI=1S/C21H25ClN2O3/c1-3-24(4-2)20(26)14-23-8-9-27-21-17(13-23)10-16(12-19(21)25)15-6-5-7-18(22)11-15/h5-7,10-12,25H,3-4,8-9,13-14H2,1-2H3
• InChIKey: INPMHEJHPLEBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.642227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5669513
• LogD (pH = 7.4): 3.334627
• Log P: 3.3651597
• Molar Refractivity: 108.2142 cm^3
• Polarizability: 42.988937 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -4.95
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5