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

• ChemBase ID: 609538
• Molecular Formular: C19H16ClN3O2
• Molecular Mass: 353.80224
• Monoisotopic Mass: 353.09310445
• SMILES: N1(c2ncccc2Cl)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncccc1Cl)c1cccnc1
• InChI: InChI=1S/C19H16ClN3O2/c20-16-4-2-6-22-19(16)23-7-8-25-18-15(12-23)9-14(10-17(18)24)13-3-1-5-21-11-13/h1-6,9-11,24H,7-8,12H2
• InChIKey: YAGVBRPBYSQPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4677129
• LogD (pH = 7.4): 3.5791063
• Log P: 3.583384
• Molar Refractivity: 97.515 cm^3
• Polarizability: 38.164326 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.33
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2