2-(3,4-difluorophenyl)-5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 571208
• Molecular Formular: C23H20F2N4OS2
• Molecular Mass: 470.5579064
• Monoisotopic Mass: 470.10465972
• SMILES: c1(n(cnn1)C)Sc1oc(CN2c3c(SC(c4cc(c(cc4)F)F)CC2)cccc3)cc1
• Canonical SMILES: Fc1cc(ccc1F)C1CCN(c2c(S1)cccc2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C23H20F2N4OS2/c1-28-14-26-27-23(28)32-22-9-7-16(30-22)13-29-11-10-20(15-6-8-17(24)18(25)12-15)31-21-5-3-2-4-19(21)29/h2-9,12,14,20H,10-11,13H2,1H3
• InChIKey: KLPLQBLQENAKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)-5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(3,4-difluorophenyl)-5-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(3,4-difluorophenyl)-5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.351726
• LogD (pH = 7.4): 5.3517933
• Log P: 5.3517942
• Molar Refractivity: 127.4378 cm^3
• Polarizability: 46.918343 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.73
• LOG S: -8.31
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5