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

• ChemBase ID: 558902
• Molecular Formular: C20H20N2O3S
• Molecular Mass: 368.4494
• Monoisotopic Mass: 368.11946351
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CC(=O)NC)csc2c1cccc2
• Canonical SMILES: CNC(=O)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C20H20N2O3S/c1-21-19(24)11-22-6-7-25-20-14(10-22)8-13(9-17(20)23)16-12-26-18-5-3-2-4-15(16)18/h2-5,8-9,12,23H,6-7,10-11H2,1H3,(H,21,24)
• InChIKey: RUABTACGYMNKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.599489
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1228034
• LogD (pH = 7.4): 2.6821656
• Log P: 2.699848
• Molar Refractivity: 102.3556 cm^3
• Polarizability: 41.78421 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: 4.15
• LOG S: -5.43
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3