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

• ChemBase ID: 625881
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1nc(c(s1)C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H22N4O3S/c1-4-25-8-7-22-15-6-5-13(9-14(15)21-18(22)24)17(23)19-10-16-20-11(2)12(3)26-16/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,23)(H,21,24)
• InChIKey: UCAIYQHWTFAWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.731725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8076203
• LogD (pH = 7.4): 1.8082114
• Log P: 1.8082209
• Molar Refractivity: 101.6737 cm^3
• Polarizability: 37.45107 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.33
• LOG S: -3.86
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 7