N-(2,4-dimethoxyphenyl)-N'-[2-(2,5-dimethylphenyl)ethyl]propanediamide

• ChemBase ID: 846680
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: C(=O)(Nc1c(cc(cc1)OC)OC)CC(=O)NCCc1c(ccc(c1)C)C
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CC(=O)NCCc1cc(C)ccc1C
• InChI: InChI=1S/C21H26N2O4/c1-14-5-6-15(2)16(11-14)9-10-22-20(24)13-21(25)23-18-8-7-17(26-3)12-19(18)27-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,24)(H,23,25)
• InChIKey: YLSIVGULTZBVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-N'-[2-(2,5-dimethylphenyl)ethyl]propanediamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-N'-[2-(2,5-dimethylphenyl)ethyl]propanediamide
• Synonyms: N-(2,4-dimethoxyphenyl)-N'-[2-(2,5-dimethylphenyl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.432951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2445526
• LogD (pH = 7.4): 3.2445488
• Log P: 3.2445526
• Molar Refractivity: 106.3604 cm^3
• Polarizability: 40.1018 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -4.26
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8