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

• ChemBase ID: 392025
• Molecular Formular: C24H26N2OS
• Molecular Mass: 390.54104
• Monoisotopic Mass: 390.17658446
• SMILES: N1(c2c(SC(c3cc(c(cc3)OC)C)CC1)cccc2)Cc1nc(ccc1)C
• Canonical SMILES: COc1ccc(cc1C)C1CCN(c2c(S1)cccc2)Cc1cccc(n1)C
• InChI: InChI=1S/C24H26N2OS/c1-17-15-19(11-12-22(17)27-3)23-13-14-26(16-20-8-6-7-18(2)25-20)21-9-4-5-10-24(21)28-23/h4-12,15,23H,13-14,16H2,1-3H3
• InChIKey: HCZMXHJKAGMLRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1644464
• LogD (pH = 7.4): 5.2488265
• Log P: 5.2500186
• Molar Refractivity: 118.5525 cm^3
• Polarizability: 45.51819 Å^3
• Polar Surface Area: 25.36 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 5.8
• LOG S: -6.94
• Polar Surface Area: 25.36 Å^2