5-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 405204
• Molecular Formular: C24H24FNOS
• Molecular Mass: 393.5168632
• Monoisotopic Mass: 393.15626361
• SMILES: N1(c2c(SC(CC1)c1ccc(cc1)OC)cccc2C)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)C1CCN(c2c(S1)cccc2C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H24FNOS/c1-17-4-3-5-23-24(17)26(16-18-6-10-20(25)11-7-18)15-14-22(28-23)19-8-12-21(27-2)13-9-19/h3-13,22H,14-16H2,1-2H3
• InChIKey: LWVHXVLTYICHRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 5-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 5-(4-fluorobenzyl)-2-(4-methoxyphenyl)-6-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3964653
• LogD (pH = 7.4): 6.397537
• Log P: 6.397551
• Molar Refractivity: 116.8565 cm^3
• Polarizability: 44.27315 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 6.94
• LOG S: -7.96
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3