(2-methoxyethyl)[(4-methylphenyl)methyl]{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 325313
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: n1(c2nccs2)c(CN(Cc2ccc(cc2)C)CCOC)ccc1
• Canonical SMILES: COCCN(Cc1cccn1c1nccs1)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H23N3OS/c1-16-5-7-17(8-6-16)14-21(11-12-23-2)15-18-4-3-10-22(18)19-20-9-13-24-19/h3-10,13H,11-12,14-15H2,1-2H3
• InChIKey: TXDILCDLLJOQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)[(4-methylphenyl)methyl]{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: (2-methoxyethyl)[(4-methylphenyl)methyl]{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: (2-methoxyethyl)(4-methylbenzyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6888074
• LogD (pH = 7.4): 3.4633615
• Log P: 4.330124
• Molar Refractivity: 109.6096 cm^3
• Polarizability: 38.195038 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.85
• LOG S: -3.97
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8