1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-methylpentane-1,2-dione

• ChemBase ID: 490120
• Molecular Formular: C20H21ClN2O4
• Molecular Mass: 388.84474
• Monoisotopic Mass: 388.11898484
• SMILES: N1(C(=O)C(=O)CC(C)C)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C20H21ClN2O4/c1-12(2)7-18(25)20(26)23-5-6-27-19-14(11-23)8-13(9-17(19)24)16-4-3-15(21)10-22-16/h3-4,8-10,12,24H,5-7,11H2,1-2H3
• InChIKey: LQXQOZZXDVEVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-methylpentane-1,2-dione
• IUPAC Traditional name: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylpentane-1,2-dione
• Synonyms: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-4-methyl-1-oxopentan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.649061
• LogD (pH = 7.4): 3.6457713
• Log P: 3.6495667
• Molar Refractivity: 101.8816 cm^3
• Polarizability: 40.668663 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -3.48
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4