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

• ChemBase ID: 521744
• Molecular Formular: C17H20FNO2S
• Molecular Mass: 321.4096032
• Monoisotopic Mass: 321.11987811
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCCF
• Canonical SMILES: FCCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C17H20FNO2S/c1-12-3-4-16(22-12)13-9-14-11-19(6-2-5-18)7-8-21-17(14)15(20)10-13/h3-4,9-10,20H,2,5-8,11H2,1H3
• InChIKey: FJMROJJLFWLZPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.526233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8214612
• LogD (pH = 7.4): 3.3585482
• Log P: 3.6130648
• Molar Refractivity: 87.6238 cm^3
• Polarizability: 34.489853 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -3.39
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3