2-({[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}amino)-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 699814
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c1(NC(=O)CNCc2cc(c(cc2)OCC)CC=C)nccs1
• Canonical SMILES: C=CCc1cc(CNCC(=O)Nc2nccs2)ccc1OCC
• InChI: InChI=1S/C17H21N3O2S/c1-3-5-14-10-13(6-7-15(14)22-4-2)11-18-12-16(21)20-17-19-8-9-23-17/h3,6-10,18H,1,4-5,11-12H2,2H3,(H,19,20,21)
• InChIKey: UASVGHQFXZWVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}amino)-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-({[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}amino)-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 2-[(3-allyl-4-ethoxybenzyl)amino]-N-1,3-thiazol-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.61986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7157634
• LogD (pH = 7.4): 2.442989
• Log P: 3.08463
• Molar Refractivity: 93.8487 cm^3
• Polarizability: 35.59392 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.23
• LOG S: -4.37
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 9