N-(2-hydroxyethyl)-3-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase ID: 587737
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: C(=O)(N(Cc1nccs1)CCO)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)c1[nH]ccn1)Cc1nccs1
• InChI: InChI=1S/C16H16N4O2S/c21-8-7-20(11-14-17-6-9-23-14)16(22)13-3-1-2-12(10-13)15-18-4-5-19-15/h1-6,9-10,21H,7-8,11H2,(H,18,19)
• InChIKey: BQJGVNJUTOAAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• Synonyms: N-(2-hydroxyethyl)-3-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623578
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27937868
• LogD (pH = 7.4): 0.91536486
• Log P: 0.9438688
• Molar Refractivity: 98.4265 cm^3
• Polarizability: 33.77131 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.51
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6