2-[(dimethylcarbamoyl)amino]-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide

• ChemBase ID: 742447
• Molecular Formular: C13H17N5O3
• Molecular Mass: 291.30578
• Monoisotopic Mass: 291.13313943
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)CNC(=O)N(C)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)[nH]c(=O)[nH]2)CNC(=O)N(C)C
• InChI: InChI=1S/C13H17N5O3/c1-18(2)13(21)15-7-11(19)14-6-8-3-4-9-10(5-8)17-12(20)16-9/h3-5H,6-7H2,1-2H3,(H,14,19)(H,15,21)(H2,16,17,20)
• InChIKey: LRUSHXPAOOKXTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylcarbamoyl)amino]-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-[(dimethylcarbamoyl)amino]-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]acetamide
• Synonyms: N~2~-[(dimethylamino)carbonyl]-N~1~-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.696328
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -0.9014523
• LogD (pH = 7.4): -0.9014543
• Log P: -0.90145224
• Molar Refractivity: 79.1856 cm^3
• Polarizability: 28.450447 Å^3
• Polar Surface Area: 102.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: -0.69
• LOG S: -2.04
• Polar Surface Area: 110.09 Å^2
• Rotatable Bonds: 4