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

• ChemBase ID: 358783
• Molecular Formular: C14H13ClN2O2
• Molecular Mass: 276.71822
• Monoisotopic Mass: 276.06655535
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCNC2
• Canonical SMILES: Clc1ccc(nc1)c1cc(O)c2c(c1)CNCCO2
• InChI: InChI=1S/C14H13ClN2O2/c15-11-1-2-12(17-8-11)9-5-10-7-16-3-4-19-14(10)13(18)6-9/h1-2,5-6,8,16,18H,3-4,7H2
• InChIKey: MOCFUYQRMMCOED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.509296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42113286
• LogD (pH = 7.4): 1.2727641
• Log P: 2.0847838
• Molar Refractivity: 73.1932 cm^3
• Polarizability: 29.850485 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -1.44
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 1