5-(1H-imidazol-2-ylmethyl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 696767
• Molecular Formular: C21H20F3N3OS
• Molecular Mass: 419.4632096
• Monoisotopic Mass: 419.12791794
• SMILES: N1(c2c(SC(c3c(C(F)(F)F)cccc3)CC1)cc(cc2)OC)Cc1ncc[nH]1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ncc[nH]1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H20F3N3OS/c1-28-14-6-7-17-19(12-14)29-18(8-11-27(17)13-20-25-9-10-26-20)15-4-2-3-5-16(15)21(22,23)24/h2-7,9-10,12,18H,8,11,13H2,1H3,(H,25,26)
• InChIKey: FWLUSUZJWSRMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-2-ylmethyl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 5-(1H-imidazol-2-ylmethyl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 5-(1H-imidazol-2-ylmethyl)-8-methoxy-2-[2-(trifluoromethyl)phenyl]-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): 3.9425797
• LogD (pH = 7.4): 4.549147
• Log P: 4.5739727
• Molar Refractivity: 109.8544 cm^3
• Polarizability: 40.660263 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 5.12
• LOG S: -6.16
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3