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

• ChemBase ID: 631298
• Molecular Formular: C17H19ClN2O3
• Molecular Mass: 334.79736
• Monoisotopic Mass: 334.10842016
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CC(O)C
• Canonical SMILES: CC(CN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)O
• InChI: InChI=1S/C17H19ClN2O3/c1-11(21)9-20-4-5-23-17-13(10-20)6-12(7-16(17)22)15-3-2-14(18)8-19-15/h2-3,6-8,11,21-22H,4-5,9-10H2,1H3
• InChIKey: SNYWXXDVUXWBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.459463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6837389
• LogD (pH = 7.4): 2.193748
• Log P: 2.427802
• Molar Refractivity: 89.199 cm^3
• Polarizability: 35.9961 Å^3
• Polar Surface Area: 65.82 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: 2.01
• LOG S: -2.35
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3