3-(2-methyl-1H-imidazol-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide

• ChemBase ID: 429768
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: n1c(csc1CCNC(=O)CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(CCn1ccnc1C)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-14-19-10-12-22(14)11-8-17(23)20-9-7-18-21-16(13-24-18)15-5-3-2-4-6-15/h2-6,10,12-13H,7-9,11H2,1H3,(H,20,23)
• InChIKey: RFTWFHOJJYZDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
• Synonyms: 3-(2-methyl-1H-imidazol-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4956255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0472606
• LogD (pH = 7.4): 1.8160517
• Log P: 2.0597668
• Molar Refractivity: 94.4647 cm^3
• Polarizability: 37.636204 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.27
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7