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

• ChemBase ID: 531512
• Molecular Formular: C17H19ClN2O3
• Molecular Mass: 334.79736
• Monoisotopic Mass: 334.10842016
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCCO
• Canonical SMILES: OCCCN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H19ClN2O3/c18-14-2-3-15(19-10-14)12-8-13-11-20(4-1-6-21)5-7-23-17(13)16(22)9-12/h2-3,8-10,21-22H,1,4-7,11H2
• InChIKey: ASXGNOSUKOVFPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4595785
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3152342
• LogD (pH = 7.4): 1.8320223
• Log P: 2.0711868
• Molar Refractivity: 89.6456 cm^3
• Polarizability: 35.9961 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.01
• LOG S: -1.5
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4