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

• ChemBase ID: 472018
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1ccccc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H23N3O3/c1-3-26-12-11-23-18-10-9-16(13-17(18)21-20(23)25)19(24)22(2)14-15-7-5-4-6-8-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,21,25)
• InChIKey: XZZZCKSXTAJLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5227067
• LogD (pH = 7.4): 2.5227048
• Log P: 2.5227067
• Molar Refractivity: 102.3872 cm^3
• Polarizability: 37.926723 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: 1.74
• LOG S: -3.22
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 7