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

• ChemBase ID: 462344
• Molecular Formular: C25H27NOS
• Molecular Mass: 389.55298
• Monoisotopic Mass: 389.18133549
• SMILES: N1(c2c(SC(CC1)c1ccc(cc1)OC)cccc2C)Cc1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)C1CCN(c2c(S1)cccc2C)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H27NOS/c1-18-7-9-20(10-8-18)17-26-16-15-23(21-11-13-22(27-3)14-12-21)28-24-6-4-5-19(2)25(24)26/h4-14,23H,15-17H2,1-3H3
• InChIKey: QQAWCMUOHGFDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.7658815
• LogD (pH = 7.4): 6.7682405
• Log P: 6.7682705
• Molar Refractivity: 121.6813 cm^3
• Polarizability: 46.445843 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: 7.3
• LOG S: -8.4
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3