2-(3,4-difluorophenyl)-8-methoxy-5-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 532198
• Molecular Formular: C23H22F2N2OS
• Molecular Mass: 412.4953864
• Monoisotopic Mass: 412.14209077
• SMILES: N1(c2c(SC(c3cc(c(cc3)F)F)CC1)cc(cc2)OC)Cc1nc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccc(n1)C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C23H22F2N2OS/c1-15-4-3-5-17(26-15)14-27-11-10-22(16-6-8-19(24)20(25)12-16)29-23-13-18(28-2)7-9-21(23)27/h3-9,12-13,22H,10-11,14H2,1-2H3
• InChIKey: WAVWDWPXAWZSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)-8-methoxy-5-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(3,4-difluorophenyl)-8-methoxy-5-[(6-methylpyridin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(3,4-difluorophenyl)-8-methoxy-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9363976
• LogD (pH = 7.4): 5.0208087
• Log P: 5.0220013
• Molar Refractivity: 113.9441 cm^3
• Polarizability: 43.02755 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 5.62
• LOG S: -6.9
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3