2-(2-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 609075
• Molecular Formular: C20H20FN3OS
• Molecular Mass: 369.4557032
• Monoisotopic Mass: 369.1311115
• SMILES: N1(c2c(SC(c3c(F)cccc3)CC1)cc(cc2)OC)Cc1ncc[nH]1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ncc[nH]1)c1ccccc1F
• InChI: InChI=1S/C20H20FN3OS/c1-25-14-6-7-17-19(12-14)26-18(15-4-2-3-5-16(15)21)8-11-24(17)13-20-22-9-10-23-20/h2-7,9-10,12,18H,8,11,13H2,1H3,(H,22,23)
• InChIKey: KYFZRBCWCHREJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(2-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(2-fluorophenyl)-5-(1H-imidazol-2-ylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.609364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2074332
• LogD (pH = 7.4): 3.8140006
• Log P: 3.8388262
• Molar Refractivity: 104.0971 cm^3
• Polarizability: 39.318676 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.38
• LOG S: -5.27
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3