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

• ChemBase ID: 558060
• Molecular Formular: C20H22ClNO3
• Molecular Mass: 359.84658
• Monoisotopic Mass: 359.12882125
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CC(C)C)C1
• Canonical SMILES: CC(CC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H22ClNO3/c1-13(2)8-19(24)22-6-7-25-20-16(12-22)9-15(11-18(20)23)14-4-3-5-17(21)10-14/h3-5,9-11,13,23H,6-8,12H2,1-2H3
• InChIKey: HWBHYCWXSOXHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1921377
• LogD (pH = 7.4): 4.1896977
• Log P: 4.192169
• Molar Refractivity: 99.0645 cm^3
• Polarizability: 39.619892 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -5.15
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3