5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 571312
• Molecular Formular: C26H26F3NO3S
• Molecular Mass: 489.5497496
• Monoisotopic Mass: 489.15854936
• SMILES: N1(c2c(SC(c3cc(C(F)(F)F)ccc3)CC1)cc(cc2)OC)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccc(cc1OC)OC)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H26F3NO3S/c1-31-20-8-7-18(23(14-20)33-3)16-30-12-11-24(17-5-4-6-19(13-17)26(27,28)29)34-25-15-21(32-2)9-10-22(25)30/h4-10,13-15,24H,11-12,16H2,1-3H3
• InChIKey: QSNFRIOYFVXBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 5-(2,4-dimethoxybenzyl)-8-methoxy-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): 6.3029537
• LogD (pH = 7.4): 6.303921
• Log P: 6.3039336
• Molar Refractivity: 130.499 cm^3
• Polarizability: 48.84812 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 7.3
• LOG S: -7.65
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3