4-(2,2-difluoroethyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 493911
• Molecular Formular: C16H17F2NO2S
• Molecular Mass: 325.3734864
• Monoisotopic Mass: 325.09480623
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC(F)F
• Canonical SMILES: FC(CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)F
• InChI: InChI=1S/C16H17F2NO2S/c1-10-2-3-14(22-10)11-6-12-8-19(9-15(17)18)4-5-21-16(12)13(20)7-11/h2-3,6-7,15,20H,4-5,8-9H2,1H3
• InChIKey: GWUAJNGZJAOQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-difluoroethyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(2,2-difluoroethyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(2,2-difluoroethyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.522516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7993455
• LogD (pH = 7.4): 3.8149648
• Log P: 3.818451
• Molar Refractivity: 82.7186 cm^3
• Polarizability: 32.387146 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -3.38
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 2