2-methyl-N-[3-(3-phenylpropanamido)phenyl]-1H-imidazole-4-carboxamide

• ChemBase ID: 713688
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(nc([nH]c1)C)C(=O)Nc1cc(NC(=O)CCc2ccccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)c1c[nH]c(n1)C)CCc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-14-21-13-18(22-14)20(26)24-17-9-5-8-16(12-17)23-19(25)11-10-15-6-3-2-4-7-15/h2-9,12-13H,10-11H2,1H3,(H,21,22)(H,23,25)(H,24,26)
• InChIKey: URNSLTOYWIRLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(3-phenylpropanamido)phenyl]-1H-imidazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-[3-(3-phenylpropanamido)phenyl]-1H-imidazole-4-carboxamide
• Synonyms: 2-methyl-N-{3-[(3-phenylpropanoyl)amino]phenyl}-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.819334
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9472408
• LogD (pH = 7.4): 2.9716983
• Log P: 2.9721944
• Molar Refractivity: 102.8009 cm^3
• Polarizability: 37.8387 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.98
• LOG S: -4.29
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6