N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-propanamidobenzamide

• ChemBase ID: 409688
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(c(ncc1)CC)CCCNC(=O)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCCCn1ccnc1CC
• InChI: InChI=1S/C18H24N4O2/c1-3-16-19-10-12-22(16)11-6-9-20-18(24)14-7-5-8-15(13-14)21-17(23)4-2/h5,7-8,10,12-13H,3-4,6,9,11H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: SEZOOLDYDOYDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-propanamidobenzamide
• IUPAC Traditional name: N-[3-(2-ethylimidazol-1-yl)propyl]-3-propanamidobenzamide
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.781823
• LogD (pH = 7.4): 1.5782704
• Log P: 1.7762957
• Molar Refractivity: 95.3965 cm^3
• Polarizability: 35.42294 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.76
• LOG S: -3.1
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8