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

• ChemBase ID: 709561
• Molecular Formular: C19H21ClN2O3
• Molecular Mass: 360.83464
• Monoisotopic Mass: 360.12407022
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCC(=O)NC
• Canonical SMILES: CNC(=O)CCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c1-21-18(24)5-6-22-7-8-25-19-15(12-22)9-14(11-17(19)23)13-3-2-4-16(20)10-13/h2-4,9-11,23H,5-8,12H2,1H3,(H,21,24)
• InChIKey: JNGGMDWLTLTPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.647867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5675878
• LogD (pH = 7.4): 2.2426777
• Log P: 2.6648805
• Molar Refractivity: 98.5197 cm^3
• Polarizability: 39.304585 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -3.59
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4