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

• ChemBase ID: 859344
• Molecular Formular: C26H26N4OS
• Molecular Mass: 442.57584
• Monoisotopic Mass: 442.18273247
• SMILES: n1(c(CN2c3c(SC(c4cc(c(cc4)OC)C)CC2)cccc3)ccc1)c1ncccn1
• Canonical SMILES: COc1ccc(cc1C)C1CCN(c2c(S1)cccc2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C26H26N4OS/c1-19-17-20(10-11-23(19)31-2)24-12-16-29(22-8-3-4-9-25(22)32-24)18-21-7-5-15-30(21)26-27-13-6-14-28-26/h3-11,13-15,17,24H,12,16,18H2,1-2H3
• InChIKey: OMSQWCMBNZNEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.891459
• LogD (pH = 7.4): 5.891642
• Log P: 5.8916445
• Molar Refractivity: 142.8803 cm^3
• Polarizability: 50.16059 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.57
• LOG S: -7.2
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4