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

• ChemBase ID: 512003
• Molecular Formular: C22H23F2N3OS
• Molecular Mass: 415.4993264
• Monoisotopic Mass: 415.15298981
• SMILES: c1(c(n(nc1)C)C)CN1c2c(SC(c3c(cc(cc3)F)F)CC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cnn(c1C)C)c1ccc(cc1F)F
• InChI: InChI=1S/C22H23F2N3OS/c1-14-15(12-25-26(14)2)13-27-9-8-21(18-6-4-16(23)10-19(18)24)29-22-11-17(28-3)5-7-20(22)27/h4-7,10-12,21H,8-9,13H2,1-3H3
• InChIKey: BEBJJEFUPBOPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.65332
• LogD (pH = 7.4): 4.654241
• Log P: 4.654253
• Molar Refractivity: 126.0848 cm^3
• Polarizability: 42.516216 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.03
• LOG S: -6.86
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3