N'-[2-(2-chlorophenyl)ethyl]-N-(2-methylphenyl)propanediamide

• ChemBase ID: 438993
• Molecular Formular: C18H19ClN2O2
• Molecular Mass: 330.80866
• Monoisotopic Mass: 330.11350554
• SMILES: C(=O)(Nc1c(C)cccc1)CC(=O)NCCc1c(Cl)cccc1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCCc1ccccc1Cl
• InChI: InChI=1S/C18H19ClN2O2/c1-13-6-2-5-9-16(13)21-18(23)12-17(22)20-11-10-14-7-3-4-8-15(14)19/h2-9H,10-12H2,1H3,(H,20,22)(H,21,23)
• InChIKey: NVACEOAHQAIPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18077
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6505184
• LogD (pH = 7.4): 3.6505177
• Log P: 3.6505184
• Molar Refractivity: 93.1976 cm^3
• Polarizability: 35.16615 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.87
• LOG S: -4.06
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6