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

• ChemBase ID: 501797
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(CCc1ncccc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H24N4O3/c1-3-27-13-12-24-18-8-7-15(14-17(18)22-20(24)26)19(25)23(2)11-9-16-6-4-5-10-21-16/h4-8,10,14H,3,9,11-13H2,1-2H3,(H,22,26)
• InChIKey: OSWSTDZLTLZOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.579546
• LogD (pH = 7.4): 1.6229327
• Log P: 1.623519
• Molar Refractivity: 104.4075 cm^3
• Polarizability: 38.88242 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -1.44
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 8