N-[2-(1H-imidazol-4-yl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase ID: 765506
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: C1(C(C1)(C)C)(C(=O)NCCc1nc[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H23N3O2/c1-17(2)11-18(17,13-4-6-15(23-3)7-5-13)16(22)20-9-8-14-10-19-12-21-14/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,21)(H,20,22)
• InChIKey: JDANWAPJKAYVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09966
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2277849
• LogD (pH = 7.4): 1.964858
• Log P: 2.0168848
• Molar Refractivity: 88.5893 cm^3
• Polarizability: 34.46105 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -2.92
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6