3-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N,N-dimethylpropanamide

• ChemBase ID: 580092
• Molecular Formular: C19H22ClN3O3
• Molecular Mass: 375.84928
• Monoisotopic Mass: 375.13496926
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCC(=O)N(C)C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CCC(=O)N(C)C
• InChI: InChI=1S/C19H22ClN3O3/c1-22(2)18(25)5-6-23-7-8-26-19-14(12-23)9-13(10-17(19)24)16-4-3-15(20)11-21-16/h3-4,9-11,24H,5-8,12H2,1-2H3
• InChIKey: BKFQHQHTBDIQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-dimethylpropanamide
• Synonyms: 3-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.462974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.040876072
• LogD (pH = 7.4): 1.683892
• Log P: 1.9148668
• Molar Refractivity: 100.8875 cm^3
• Polarizability: 40.27041 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -3.02
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4