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

• ChemBase ID: 545268
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(nc(cs1)C)C(N(C(=O)c1ccc(n2cncc2)cc1)C)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1ccc(cc1)n1cncc1)C)C
• InChI: InChI=1S/C17H18N4OS/c1-12-10-23-16(19-12)13(2)20(3)17(22)14-4-6-15(7-5-14)21-9-8-18-11-21/h4-11,13H,1-3H3
• InChIKey: DUSMZISQYWTUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.715505
• LogD (pH = 7.4): 2.1584191
• Log P: 2.1909695
• Molar Refractivity: 101.1116 cm^3
• Polarizability: 34.896233 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.03
• LOG S: -3.31
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4