5-(1H-imidazol-2-ylmethyl)-2-(2-methoxyphenyl)-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 635693
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)C)Cc1ncc[nH]1
• Canonical SMILES: COc1ccccc1C1CCN(c2c(S1)cc(C)cc2)Cc1ncc[nH]1
• InChI: InChI=1S/C21H23N3OS/c1-15-7-8-17-20(13-15)26-19(16-5-3-4-6-18(16)25-2)9-12-24(17)14-21-22-10-11-23-21/h3-8,10-11,13,19H,9,12,14H2,1-2H3,(H,22,23)
• InChIKey: QAFYVXAHALZFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-2-ylmethyl)-2-(2-methoxyphenyl)-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 5-(1H-imidazol-2-ylmethyl)-2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 5-(1H-imidazol-2-ylmethyl)-2-(2-methoxyphenyl)-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.609364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5781531
• LogD (pH = 7.4): 4.18472
• Log P: 4.2095456
• Molar Refractivity: 108.9219 cm^3
• Polarizability: 41.440426 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.63
• LOG S: -5.95
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3