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

• ChemBase ID: 652307
• Molecular Formular: C25H26FNO3S
• Molecular Mass: 439.5422432
• Monoisotopic Mass: 439.16174292
• SMILES: N1(c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cccc2)Cc1c(F)cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CCN(c2c(S1)cccc2)Cc1ccccc1F
• InChI: InChI=1S/C25H26FNO3S/c1-28-21-14-18(15-22(29-2)25(21)30-3)23-12-13-27(16-17-8-4-5-9-19(17)26)20-10-6-7-11-24(20)31-23/h4-11,14-15,23H,12-13,16H2,1-3H3
• InChIKey: KERRQTDOQCLSRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.568705
• LogD (pH = 7.4): 5.568786
• Log P: 5.568787
• Molar Refractivity: 124.7417 cm^3
• Polarizability: 47.538364 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.46
• LOG S: -7.53
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3