N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N'-(4-methylphenyl)propanediamide

• ChemBase ID: 764388
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(n(cnc1)CCOC)CNC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: COCCn1cncc1CNC(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H22N4O3/c1-13-3-5-14(6-4-13)20-17(23)9-16(22)19-11-15-10-18-12-21(15)7-8-24-2/h3-6,10,12H,7-9,11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: MITFXYYWIKWXFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N'-(4-methylphenyl)propanediamide
• IUPAC Traditional name: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-N'-(4-methylphenyl)propanediamide
• Synonyms: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N'-(4-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26402488
• LogD (pH = 7.4): 0.7045857
• Log P: 0.7360442
• Molar Refractivity: 92.4103 cm^3
• Polarizability: 34.4308 Å^3
• Polar Surface Area: 85.25 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: 0.22
• LOG S: -3.11
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8