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

• ChemBase ID: 390075
• Molecular Formular: C20H21ClN2O4
• Molecular Mass: 388.84474
• Monoisotopic Mass: 388.11898484
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C(=O)CC(C(=O)C)C)C1
• Canonical SMILES: CC(=O)C(CC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C20H21ClN2O4/c1-12(13(2)24)7-19(26)23-5-6-27-20-15(11-23)8-14(9-18(20)25)17-4-3-16(21)10-22-17/h3-4,8-10,12,25H,5-7,11H2,1-2H3
• InChIKey: NTSCLQQXRCGAFG-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]-3-methylpentane-1,4-dione
• IUPAC Traditional name: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
• Synonyms: 5-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-3-methyl-5-oxopentan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454209
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6251922
• LogD (pH = 7.4): 2.6219027
• Log P: 2.6256979
• Molar Refractivity: 101.778 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: 1.68
• LOG S: -3.47
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4