2-{[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]formamido}-N,2-dimethylpropanamide

• ChemBase ID: 569402
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: n1c([nH]c2c1cc(C(=O)NC(C(=O)NC)(C)C)cc2)CO
• Canonical SMILES: CNC(=O)C(NC(=O)c1ccc2c(c1)nc([nH]2)CO)(C)C
• InChI: InChI=1S/C14H18N4O3/c1-14(2,13(21)15-3)18-12(20)8-4-5-9-10(6-8)17-11(7-19)16-9/h4-6,19H,7H2,1-3H3,(H,15,21)(H,16,17)(H,18,20)
• InChIKey: VKRSOUBUIUGJEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]formamido}-N,2-dimethylpropanamide
• IUPAC Traditional name: 2-{[2-(hydroxymethyl)-1H-1,3-benzodiazol-5-yl]formamido}-N,2-dimethylpropanamide
• Synonyms: N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.697716
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.47580257
• LogD (pH = 7.4): -0.46445724
• Log P: -0.46411607
• Molar Refractivity: 77.0972 cm^3
• Polarizability: 30.367716 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.8
• LOG S: -1.94
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 4