N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(1H-imidazol-2-yl)-N-methylbenzamide

• ChemBase ID: 692665
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cc(c2ncc[nH]2)ccc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1cccc(c1)c1ncc[nH]1)C)C)C
• InChI: InChI=1S/C18H20N4OS/c1-11(16-12(2)24-13(3)21-16)22(4)18(23)15-7-5-6-14(10-15)17-19-8-9-20-17/h5-11H,1-4H3,(H,19,20)
• InChIKey: YLENHZVEGCAAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(1H-imidazol-2-yl)-N-methylbenzamide
• IUPAC Traditional name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(1H-imidazol-2-yl)-N-methylbenzamide
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(1H-imidazol-2-yl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6240835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3123813
• LogD (pH = 7.4): 2.9514225
• Log P: 2.979966
• Molar Refractivity: 106.2759 cm^3
• Polarizability: 36.64916 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.25
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4