N-[(4-ethoxyphenyl)methyl]-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}cyclopropanamine

• ChemBase ID: 616872
• Molecular Formular: C20H23N3OS
• Molecular Mass: 353.48112
• Monoisotopic Mass: 353.15618337
• SMILES: n1(c2nccs2)c(CN(C2CC2)Cc2ccc(cc2)OCC)ccc1
• Canonical SMILES: CCOc1ccc(cc1)CN(C1CC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C20H23N3OS/c1-2-24-19-9-5-16(6-10-19)14-22(17-7-8-17)15-18-4-3-12-23(18)20-21-11-13-25-20/h3-6,9-13,17H,2,7-8,14-15H2,1H3
• InChIKey: SXLCHUFESIDDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethoxyphenyl)methyl]-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}cyclopropanamine
• IUPAC Traditional name: N-[(4-ethoxyphenyl)methyl]-N-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}cyclopropanamine
• Synonyms: N-(4-ethoxybenzyl)-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7895992
• LogD (pH = 7.4): 3.5603583
• Log P: 4.5283794
• Molar Refractivity: 111.9479 cm^3
• Polarizability: 39.36777 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: 4.1
• LOG S: -4.27
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8