2-(3-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 632412
• Molecular Formular: C19H18FN3S
• Molecular Mass: 339.4297232
• Monoisotopic Mass: 339.12054681
• SMILES: N1(c2c(SC(c3cc(F)ccc3)CC1)cccc2)Cc1ncc[nH]1
• Canonical SMILES: Fc1cccc(c1)C1CCN(c2c(S1)cccc2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H18FN3S/c20-15-5-3-4-14(12-15)17-8-11-23(13-19-21-9-10-22-19)16-6-1-2-7-18(16)24-17/h1-7,9-10,12,17H,8,11,13H2,(H,21,22)
• InChIKey: IJBVUHKVGPLGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(3-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(3-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• Polarizability: 36.79732 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.609364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3651052
• LogD (pH = 7.4): 3.9716718
• Log P: 3.9964974
• Molar Refractivity: 97.6339 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• H Acceptors: 1
• H Donor: 1
• Log P: 4.35
• LOG S: -5.8