N-[2-(4-methoxyphenyl)propan-2-yl]-1-methyl-1H-imidazole-5-carboxamide

• ChemBase ID: 572639
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(C(=O)NC(c2ccc(cc2)OC)(C)C)n(cnc1)C
• Canonical SMILES: COc1ccc(cc1)C(NC(=O)c1cncn1C)(C)C
• InChI: InChI=1S/C15H19N3O2/c1-15(2,11-5-7-12(20-4)8-6-11)17-14(19)13-9-16-10-18(13)3/h5-10H,1-4H3,(H,17,19)
• InChIKey: SOQAAVLOUWWSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)propan-2-yl]-1-methyl-1H-imidazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)propan-2-yl]-3-methylimidazole-4-carboxamide
• Synonyms: N-[1-(4-methoxyphenyl)-1-methylethyl]-1-methyl-1H-imidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2236727
• LogD (pH = 7.4): 1.3349174
• Log P: 1.3367229
• Molar Refractivity: 77.8949 cm^3
• Polarizability: 29.3781 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.58
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3