8-methoxy-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 641627
• Molecular Formular: C26H23F3N4OS
• Molecular Mass: 496.5472296
• Monoisotopic Mass: 496.15446704
• SMILES: n1(c(CN2c3c(SC(c4cc(C(F)(F)F)ccc4)CC2)cc(cc3)OC)ccc1)c1ncccn1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccn1c1ncccn1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H23F3N4OS/c1-34-21-8-9-22-24(16-21)35-23(18-5-2-6-19(15-18)26(27,28)29)10-14-32(22)17-20-7-3-13-33(20)25-30-11-4-12-31-25/h2-9,11-13,15-16,23H,10,14,17H2,1H3
• InChIKey: QSFSYIBLZCIMLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 8-methoxy-5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 8-methoxy-5-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.2553806
• LogD (pH = 7.4): 6.256063
• Log P: 6.2560716
• Molar Refractivity: 143.8128 cm^3
• Polarizability: 49.338207 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 6.06
• LOG S: -7.88
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4