N'-(2-chlorophenyl)-N-(prop-2-en-1-yl)-N-(propan-2-yl)ethanediamide

• ChemBase ID: 401588
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: C(=O)(C(=O)Nc1c(Cl)cccc1)N(C(C)C)CC=C
• Canonical SMILES: C=CCN(C(=O)C(=O)Nc1ccccc1Cl)C(C)C
• InChI: InChI=1S/C14H17ClN2O2/c1-4-9-17(10(2)3)14(19)13(18)16-12-8-6-5-7-11(12)15/h4-8,10H,1,9H2,2-3H3,(H,16,18)
• InChIKey: OKLGCKTZXLSXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chlorophenyl)-N-(prop-2-en-1-yl)-N-(propan-2-yl)ethanediamide
• IUPAC Traditional name: N'-(2-chlorophenyl)-N-isopropyl-N-(prop-2-en-1-yl)ethanediamide
• Synonyms: N-allyl-N'-(2-chlorophenyl)-N-isopropylethanediamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.485006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9196332
• LogD (pH = 7.4): 2.9192982
• Log P: 2.9196374
• Molar Refractivity: 77.4664 cm^3
• Polarizability: 29.115849 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.64
• LOG S: -3.5
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5