N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 598438
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)c1cc2nc([nH]c2cc1)CO)C
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H17N5O2/c1-10(17-22-12-4-2-3-5-13(12)23-17)19-18(25)11-6-7-14-15(8-11)21-16(9-24)20-14/h2-8,10,24H,9H2,1H3,(H,19,25)(H,20,21)(H,22,23)
• InChIKey: QAKXXQUVHAUYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.621292
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.1709787
• LogD (pH = 7.4): 1.2903367
• Log P: 1.292299
• Molar Refractivity: 92.4305 cm^3
• Polarizability: 37.533974 Å^3
• Polar Surface Area: 106.69 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: 1.05
• LOG S: -3.65
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 4