(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 598730
• Molecular Formular: C20H19N3S
• Molecular Mass: 333.44996
• Monoisotopic Mass: 333.12996862
• SMILES: n1(c2nccs2)c(CN(CC#Cc2ccccc2)CC=C)ccc1
• Canonical SMILES: C=CCN(Cc1cccn1c1nccs1)CC#Cc1ccccc1
• InChI: InChI=1S/C20H19N3S/c1-2-13-22(14-6-10-18-8-4-3-5-9-18)17-19-11-7-15-23(19)20-21-12-16-24-20/h2-5,7-9,11-12,15-16H,1,13-14,17H2
• InChIKey: LFNDWRMJJLSLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: (3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: N-(3-phenylprop-2-yn-1-yl)-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4680364
• LogD (pH = 7.4): 4.894142
• Log P: 5.068772
• Molar Refractivity: 108.3195 cm^3
• Polarizability: 38.094048 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.02
• LOG S: -4.05
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 8