N-(2-{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]formamido}ethyl)acetamide

• ChemBase ID: 616596
• Molecular Formular: C14H16Cl2N2O3
• Molecular Mass: 331.19444
• Monoisotopic Mass: 330.05379774
• SMILES: c1(c(cc(C(=O)NCCNC(=O)C)cc1Cl)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C14H16Cl2N2O3/c1-3-6-21-13-11(15)7-10(8-12(13)16)14(20)18-5-4-17-9(2)19/h3,7-8H,1,4-6H2,2H3,(H,17,19)(H,18,20)
• InChIKey: WGJYWAJJDRQUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]formamido}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]formamido}ethyl)acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-4-(allyloxy)-3,5-dichlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.498756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8510927
• LogD (pH = 7.4): 1.8510926
• Log P: 1.8510929
• Molar Refractivity: 82.6622 cm^3
• Polarizability: 31.584423 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.66
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7