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

• ChemBase ID: 816902
• Molecular Formular: C20H21ClN4O2
• Molecular Mass: 384.85934
• Monoisotopic Mass: 384.13530361
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C20H21ClN4O2/c1-2-25-6-5-22-19(25)13-24-7-8-27-20-15(12-24)9-14(10-18(20)26)17-4-3-16(21)11-23-17/h3-6,9-11,26H,2,7-8,12-13H2,1H3
• InChIKey: GBLSVIBXDUFZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.455811
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.327073
• LogD (pH = 7.4): 2.934647
• Log P: 2.9609826
• Molar Refractivity: 105.0276 cm^3
• Polarizability: 41.70202 Å^3
• Polar Surface Area: 63.41 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: 2.4
• LOG S: -3.05
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4