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

• ChemBase ID: 319963
• Molecular Formular: C22H25N3OS
• Molecular Mass: 379.5184
• Monoisotopic Mass: 379.17183344
• SMILES: N1(c2c(SC(c3c(OC)cccc3)CC1)cc(cc2)C)Cc1nc(c[nH]1)C
• Canonical SMILES: COc1ccccc1C1CCN(c2c(S1)cc(C)cc2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C22H25N3OS/c1-15-8-9-18-21(12-15)27-20(17-6-4-5-7-19(17)26-3)10-11-25(18)14-22-23-13-16(2)24-22/h4-9,12-13,20H,10-11,14H2,1-3H3,(H,23,24)
• InChIKey: CDBDEUCFRRAAPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.001539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7111356
• LogD (pH = 7.4): 4.3216186
• Log P: 4.3409157
• Molar Refractivity: 113.5134 cm^3
• Polarizability: 43.207302 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: 4.9
• LOG S: -6.54
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3