N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-(prop-2-en-1-ylsulfanyl)acetamide

• ChemBase ID: 405209
• Molecular Formular: C16H23NO3S
• Molecular Mass: 309.42372
• Monoisotopic Mass: 309.1398646
• SMILES: C(=O)(N(Cc1cc(OCC)ccc1)CCO)CSCC=C
• Canonical SMILES: OCCN(C(=O)CSCC=C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C16H23NO3S/c1-3-10-21-13-16(19)17(8-9-18)12-14-6-5-7-15(11-14)20-4-2/h3,5-7,11,18H,1,4,8-10,12-13H2,2H3
• InChIKey: FFQIMWDQOXHAIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-(prop-2-en-1-ylsulfanyl)acetamide
• IUPAC Traditional name: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-(prop-2-en-1-ylsulfanyl)acetamide
• Synonyms: 2-(allylthio)-N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.57353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8916181
• LogD (pH = 7.4): 1.8916181
• Log P: 1.8916181
• Molar Refractivity: 88.0681 cm^3
• Polarizability: 34.067017 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -3.81
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 10