N'-(2-methylphenyl)-N-[1-(2-propoxyphenyl)ethyl]propanediamide

• ChemBase ID: 530386
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(CC(=O)NC(c1c(OCCC)cccc1)C)Nc1c(C)cccc1
• Canonical SMILES: CCCOc1ccccc1C(NC(=O)CC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C21H26N2O3/c1-4-13-26-19-12-8-6-10-17(19)16(3)22-20(24)14-21(25)23-18-11-7-5-9-15(18)2/h5-12,16H,4,13-14H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: IAIPGHVOMKLSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-methylphenyl)-N-[1-(2-propoxyphenyl)ethyl]propanediamide
• IUPAC Traditional name: N'-(2-methylphenyl)-N-[1-(2-propoxyphenyl)ethyl]propanediamide
• Synonyms: N-(2-methylphenyl)-N'-[1-(2-propoxyphenyl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.496765 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.16677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8960466
• LogD (pH = 7.4): 3.896046
• Log P: 3.8960466
• Molar Refractivity: 103.7924 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 2
• Log P: 3.23
• LOG S: -4.54