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

• ChemBase ID: 656175
• Molecular Formular: C23H24N2OS
• Molecular Mass: 376.51446
• Monoisotopic Mass: 376.1609344
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)C)Cc1ccncc1
• Canonical SMILES: COc1ccccc1C1CCN(c2c(S1)cc(C)cc2)Cc1ccncc1
• InChI: InChI=1S/C23H24N2OS/c1-17-7-8-20-23(15-17)27-22(19-5-3-4-6-21(19)26-2)11-14-25(20)16-18-9-12-24-13-10-18/h3-10,12-13,15,22H,11,14,16H2,1-2H3
• InChIKey: SDELTPTTWKOBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.926737
• LogD (pH = 7.4): 5.035546
• Log P: 5.0371766
• Molar Refractivity: 114.4832 cm^3
• Polarizability: 43.74859 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 5.3
• LOG S: -6.16
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3