2-(2H-1,3-benzodioxol-5-yl)-5-(1H-indol-2-ylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 352375
• Molecular Formular: C26H24N2O3S
• Molecular Mass: 444.54536
• Monoisotopic Mass: 444.15076364
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)OC)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cc2c([nH]1)cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24N2O3S/c1-29-20-7-8-22-26(14-20)32-25(18-6-9-23-24(13-18)31-16-30-23)10-11-28(22)15-19-12-17-4-2-3-5-21(17)27-19/h2-9,12-14,25,27H,10-11,15-16H2,1H3
• InChIKey: ULIJPRAWRVCYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-5-(1H-indol-2-ylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-5-(1H-indol-2-ylmethyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-(1H-indol-2-ylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.651809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3825746
• LogD (pH = 7.4): 5.383414
• Log P: 5.3834243
• Molar Refractivity: 128.3298 cm^3
• Polarizability: 50.53751 Å^3
• Polar Surface Area: 46.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.96
• LOG S: -6.67
• Polar Surface Area: 46.72 Å^2
• Rotatable Bonds: 3