N'-[2-(4-chlorophenyl)ethyl]-N-(2-ethoxyphenyl)propanediamide

• ChemBase ID: 515063
• Molecular Formular: C19H21ClN2O3
• Molecular Mass: 360.83464
• Monoisotopic Mass: 360.12407022
• SMILES: C(=O)(Nc1c(OCC)cccc1)CC(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c1-2-25-17-6-4-3-5-16(17)22-19(24)13-18(23)21-12-11-14-7-9-15(20)10-8-14/h3-10H,2,11-13H2,1H3,(H,21,23)(H,22,24)
• InChIKey: VKUVAVAHHNCUEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[2-(4-chlorophenyl)ethyl]-N-(2-ethoxyphenyl)propanediamide
• IUPAC Traditional name: N'-[2-(4-chlorophenyl)ethyl]-N-(2-ethoxyphenyl)propanediamide
• Synonyms: N-[2-(4-chlorophenyl)ethyl]-N'-(2-ethoxyphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.163966
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3362336
• LogD (pH = 7.4): 3.3362267
• Log P: 3.3362339
• Molar Refractivity: 99.3682 cm^3
• Polarizability: 37.768715 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -4.42
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8