2-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 358415
• Molecular Formular: C21H21F2N3OS
• Molecular Mass: 401.4727464
• Monoisotopic Mass: 401.13733975
• SMILES: N1(c2c(SC(c3c(cc(cc3)F)F)CC1)cc(cc2)OC)Cc1nc([nH]c1)C
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1c[nH]c(n1)C)c1ccc(cc1F)F
• InChI: InChI=1S/C21H21F2N3OS/c1-13-24-11-15(25-13)12-26-8-7-20(17-5-3-14(22)9-18(17)23)28-21-10-16(27-2)4-6-19(21)26/h3-6,9-11,20H,7-8,12H2,1-2H3,(H,24,25)
• InChIKey: XCWBYZNDYRHGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(2,4-difluorophenyl)-8-methoxy-5-[(2-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.437581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9825544
• LogD (pH = 7.4): 4.016537
• Log P: 4.1128983
• Molar Refractivity: 108.905 cm^3
• Polarizability: 40.768044 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: 4.79
• LOG S: -6.22
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3