1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 512155
• Molecular Formular: C20H22ClN3O3
• Molecular Mass: 387.85998
• Monoisotopic Mass: 387.13496926
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C(=O)CN2CCCC2)C1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)CN1CCCC1
• InChI: InChI=1S/C20H22ClN3O3/c21-16-3-4-17(22-11-16)14-9-15-12-24(7-8-27-20(15)18(25)10-14)19(26)13-23-5-1-2-6-23/h3-4,9-11,25H,1-2,5-8,12-13H2
• InChIKey: BGZOHIAZLHGXRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyrrolidin-1-yl)ethanone
• Synonyms: 7-(5-chloropyridin-2-yl)-4-(pyrrolidin-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.09819176
• LogD (pH = 7.4): 1.7831862
• Log P: 2.0774562
• Molar Refractivity: 103.7291 cm^3
• Polarizability: 41.384388 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -3.85
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3