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

• ChemBase ID: 484735
• Molecular Formular: C25H22N4O2S
• Molecular Mass: 442.53278
• Monoisotopic Mass: 442.14634696
• SMILES: n1(c(CN2c3c(SC(c4cc5c(OCO5)cc4)CC2)cccc3)ccc1)c1ncccn1
• Canonical SMILES: c1cnc(nc1)n1cccc1CN1CCC(Sc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H22N4O2S/c1-2-7-24-20(6-1)28(16-19-5-3-13-29(19)25-26-11-4-12-27-25)14-10-23(32-24)18-8-9-21-22(15-18)31-17-30-21/h1-9,11-13,15,23H,10,14,16-17H2
• InChIKey: VQKIXYMWRIRNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-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)-5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-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): 5.1589518
• LogD (pH = 7.4): 5.159126
• Log P: 5.1591277
• Molar Refractivity: 137.1428 cm^3
• Polarizability: 48.325066 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: 4.72
• LOG S: -5.93
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 4