N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 550543
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1nc2c([nH]1)cccc2)C)c1ccccn1
• InChI: InChI=1S/C17H18N4O2/c1-21(15(11-23-2)14-9-5-6-10-18-14)17(22)16-19-12-7-3-4-8-13(12)20-16/h3-10,15H,11H2,1-2H3,(H,19,20)
• InChIKey: RJIHISAWRLAOAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1H-1,3-benzodiazole-2-carboxamide
• Synonyms: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.774428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6755724
• LogD (pH = 7.4): 1.6724142
• Log P: 1.6882946
• Molar Refractivity: 86.0398 cm^3
• Polarizability: 34.2394 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -1.34
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5