1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(methylamino)ethan-1-one

• ChemBase ID: 820048
• Molecular Formular: C17H18ClN3O3
• Molecular Mass: 347.79612
• Monoisotopic Mass: 347.10366913
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C1)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H18ClN3O3/c1-19-9-16(23)21-4-5-24-17-12(10-21)6-11(7-15(17)22)14-3-2-13(18)8-20-14/h2-3,6-8,19,22H,4-5,9-10H2,1H3
• InChIKey: OCASKTMSWXHVBM-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]-2-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone
• Synonyms: 7-(5-chloropyridin-2-yl)-4-(N-methylglycyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.543733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5358044
• LogD (pH = 7.4): 0.01682596
• Log P: 1.0972236
• Molar Refractivity: 90.8934 cm^3
• Polarizability: 36.591427 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -2.54
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 3