1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(methylamino)ethan-1-one

• ChemBase ID: 644924
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C17H20N2O3S/c1-11-3-4-15(23-11)12-7-13-10-19(16(21)9-18-2)5-6-22-17(13)14(20)8-12/h3-4,7-8,18,20H,5-6,9-10H2,1-2H3
• InChIKey: JTIRRSYNITXPPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.59894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8851109
• LogD (pH = 7.4): 0.6669705
• Log P: 1.7630807
• Molar Refractivity: 90.5637 cm^3
• Polarizability: 36.01862 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: 1.76
• LOG S: -3.13
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3