1-(2-ethoxyethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 347425
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1c(ncs1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCc1scnc1C
• InChI: InChI=1S/C18H22N4O3S/c1-3-25-9-8-22-15-5-4-13(10-14(15)21-18(22)24)17(23)19-7-6-16-12(2)20-11-26-16/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,23)(H,21,24)
• InChIKey: WBFGQNYTIGCKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.738131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5099661
• LogD (pH = 7.4): 1.5102882
• Log P: 1.5102942
• Molar Refractivity: 101.9399 cm^3
• Polarizability: 37.527565 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -3.81
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 8