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

• ChemBase ID: 673582
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(CC(C)C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C17H25N3O3/c1-5-23-9-8-20-15-7-6-13(10-14(15)18-17(20)22)16(21)19(4)11-12(2)3/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,18,22)
• InChIKey: HXVRITSDIIUFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0425365
• LogD (pH = 7.4): 2.0425348
• Log P: 2.0425367
• Molar Refractivity: 91.5188 cm^3
• Polarizability: 33.87383 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.37
• LOG S: -2.71
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 7