N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yl)acetamide

• ChemBase ID: 740176
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: n1c([nH]c2c1c(ccc2)C)CCNC(=O)Cc1cnccc1
• Canonical SMILES: O=C(Cc1cccnc1)NCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H18N4O/c1-12-4-2-6-14-17(12)21-15(20-14)7-9-19-16(22)10-13-5-3-8-18-11-13/h2-6,8,11H,7,9-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: NSTAKIGSNLNPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(pyridin-3-yl)acetamide
• Synonyms: N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2-pyridin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.18188
• LogD (pH = 7.4): 1.6351831
• Log P: 1.644387
• Molar Refractivity: 84.5183 cm^3
• Polarizability: 33.68761 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.1
• LOG S: -0.99
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5