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

• ChemBase ID: 864807
• Molecular Formular: C24H23N3OS2
• Molecular Mass: 433.58892
• Monoisotopic Mass: 433.12825437
• SMILES: n1(c2nccs2)c(CN2c3c(SC(c4c(OC)cccc4)CC2)cccc3)ccc1
• Canonical SMILES: COc1ccccc1C1CCN(c2c(S1)cccc2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C24H23N3OS2/c1-28-21-10-4-2-8-19(21)22-12-15-26(20-9-3-5-11-23(20)30-22)17-18-7-6-14-27(18)24-25-13-16-29-24/h2-11,13-14,16,22H,12,15,17H2,1H3
• InChIKey: RNJCEJNHPSKONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.965353
• LogD (pH = 7.4): 5.9659824
• Log P: 5.96599
• Molar Refractivity: 135.9105 cm^3
• Polarizability: 47.940716 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.49
• LOG S: -6.52
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4