1-{2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 772897
• Molecular Formular: C21H23ClN2O3
• Molecular Mass: 386.87192
• Monoisotopic Mass: 386.13972029
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCN1C(=O)CCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CCN1CCCC1=O
• InChI: InChI=1S/C21H23ClN2O3/c22-18-4-1-3-15(12-18)16-11-17-14-23(7-8-24-6-2-5-20(24)26)9-10-27-21(17)19(25)13-16/h1,3-4,11-13,25H,2,5-10,14H2
• InChIKey: FNEKQLZBNRKVBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6430235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6477945
• LogD (pH = 7.4): 2.8970792
• Log P: 3.005693
• Molar Refractivity: 106.2024 cm^3
• Polarizability: 42.25935 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -4.33
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4