7-(5-chloropyridin-2-yl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 851278
• Molecular Formular: C19H19ClN4O2
• Molecular Mass: 370.83276
• Monoisotopic Mass: 370.11965355
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1c(nc[nH]1)C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H19ClN4O2/c1-12-17(23-11-22-12)10-24-4-5-26-19-14(9-24)6-13(7-18(19)25)16-3-2-15(20)8-21-16/h2-3,6-8,11,25H,4-5,9-10H2,1H3,(H,22,23)
• InChIKey: DJMNHUXWKFZCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-chloropyridin-2-yl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(5-chloropyridin-2-yl)-4-[(5-methyl-3H-imidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(5-chloropyridin-2-yl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.456489
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2037766
• LogD (pH = 7.4): 2.2780395
• Log P: 2.3587034
• Molar Refractivity: 100.5243 cm^3
• Polarizability: 39.86511 Å^3
• Polar Surface Area: 74.27 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: 1.4
• LOG S: -2.09
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 3