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

• ChemBase ID: 628461
• Molecular Formular: C18H19ClN2O3
• Molecular Mass: 346.80806
• Monoisotopic Mass: 346.10842016
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN2O3/c1-20-17(23)11-21-5-6-24-18-14(10-21)7-13(9-16(18)22)12-3-2-4-15(19)8-12/h2-4,7-9,22H,5-6,10-11H2,1H3,(H,20,23)
• InChIKey: RKFCLGLBEBILQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8794049
• LogD (pH = 7.4): 2.411719
• Log P: 2.427868
• Molar Refractivity: 93.8203 cm^3
• Polarizability: 37.463043 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -3.91
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3