7-(5-chloropyridin-2-yl)-4-(2-propoxyethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 773727
• Molecular Formular: C19H23ClN2O3
• Molecular Mass: 362.85052
• Monoisotopic Mass: 362.13972029
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCOCCC
• Canonical SMILES: CCCOCCN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C19H23ClN2O3/c1-2-7-24-8-5-22-6-9-25-19-15(13-22)10-14(11-18(19)23)17-4-3-16(20)12-21-17/h3-4,10-12,23H,2,5-9,13H2,1H3
• InChIKey: AEOMDLCCONEGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.457964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9962041
• LogD (pH = 7.4): 3.3755121
• Log P: 3.5336838
• Molar Refractivity: 98.804 cm^3
• Polarizability: 39.751244 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -3.17
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 6