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

• ChemBase ID: 600770
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C17H20N2O3S/c1-11-3-4-15(23-11)12-7-13-9-19(10-16(21)18-2)5-6-22-17(13)14(20)8-12/h3-4,7-8,20H,5-6,9-10H2,1-2H3,(H,18,21)
• InChIKey: YGAXDZNYLWYBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.522573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8426924
• LogD (pH = 7.4): 2.2352476
• Log P: 2.2468321
• Molar Refractivity: 90.9617 cm^3
• Polarizability: 36.018677 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: 2.27
• LOG S: -3.56
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3