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

• ChemBase ID: 583834
• Molecular Formular: C16H18FNO2S
• Molecular Mass: 307.3830232
• Monoisotopic Mass: 307.10422804
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCF
• Canonical SMILES: FCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C16H18FNO2S/c1-11-2-3-15(21-11)12-8-13-10-18(5-4-17)6-7-20-16(13)14(19)9-12/h2-3,8-9,19H,4-7,10H2,1H3
• InChIKey: LOIFVRZHRKNDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.522634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0908558
• LogD (pH = 7.4): 3.5395706
• Log P: 3.553105
• Molar Refractivity: 82.7584 cm^3
• Polarizability: 32.65053 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: 3.07
• LOG S: -3.06
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 2