1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(pyridin-3-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 597497
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1cnccc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C19H22N4O3/c1-3-26-10-9-23-17-7-6-15(11-16(17)21-19(23)25)18(24)22(2)13-14-5-4-8-20-12-14/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,21,25)
• InChIKey: LFVKHLQPGMHCHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(pyridin-3-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(pyridin-3-ylmethyl)-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-N-methyl-2-oxo-N-(pyridin-3-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.74454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2327595
• LogD (pH = 7.4): 1.3040228
• Log P: 1.3050343
• Molar Refractivity: 100.2303 cm^3
• Polarizability: 37.043243 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -0.91
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 7