2-(2H-1,3-benzodioxol-5-yl)-8-methyl-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 393682
• Molecular Formular: C26H24N4O2S
• Molecular Mass: 456.55936
• Monoisotopic Mass: 456.16199703
• SMILES: n1(c(CN2c3c(SC(c4cc5c(OCO5)cc4)CC2)cc(cc3)C)ccc1)c1ncccn1
• Canonical SMILES: Cc1ccc2c(c1)SC(CCN2Cc1cccn1c1ncccn1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24N4O2S/c1-18-5-7-21-25(14-18)33-24(19-6-8-22-23(15-19)32-17-31-22)9-13-29(21)16-20-4-2-12-30(20)26-27-10-3-11-28-26/h2-8,10-12,14-15,24H,9,13,16-17H2,1H3
• InChIKey: RWNLSJPBPWDZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-8-methyl-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-8-methyl-5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-8-methyl-5-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.6721177
• LogD (pH = 7.4): 5.672544
• Log P: 5.6725492
• Molar Refractivity: 142.184 cm^3
• Polarizability: 50.089153 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.22
• LOG S: -6.42
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 4