N-(2,3-dimethylphenyl)-N'-{2-[(2-ethylphenyl)carbamoyl]ethyl}propanediamide

• ChemBase ID: 787618
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NCCC(=O)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCNC(=O)CC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C22H27N3O3/c1-4-17-9-5-6-10-19(17)25-20(26)12-13-23-21(27)14-22(28)24-18-11-7-8-15(2)16(18)3/h5-11H,4,12-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
• InChIKey: QTIJXQANGZVLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-N'-{2-[(2-ethylphenyl)carbamoyl]ethyl}propanediamide
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-N'-{2-[(2-ethylphenyl)carbamoyl]ethyl}propanediamide
• Synonyms: N-(2,3-dimethylphenyl)-N'-{3-[(2-ethylphenyl)amino]-3-oxopropyl}malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151836
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.654049
• LogD (pH = 7.4): 3.6540482
• Log P: 3.654049
• Molar Refractivity: 112.7699 cm^3
• Polarizability: 41.709583 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.23
• LOG S: -3.89
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 8