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

• ChemBase ID: 353249
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCn1cnnc1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCn1cnnc1
• InChI: InChI=1S/C16H20N6O3/c1-2-25-8-7-22-14-4-3-12(9-13(14)20-16(22)24)15(23)17-5-6-21-10-18-19-11-21/h3-4,9-11H,2,5-8H2,1H3,(H,17,23)(H,20,24)
• InChIKey: NXNDJWHYCBHUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.737826
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.47923943
• LogD (pH = 7.4): -0.47897252
• Log P: -0.4789672
• Molar Refractivity: 95.0346 cm^3
• Polarizability: 33.95232 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -2.94
• Polar Surface Area: 106.83 Å^2
• Rotatable Bonds: 8