N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 377649
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)c2cc3nc[nH]c3cc2)cccn1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H20N4O2/c1-14-5-3-6-15(2)20(14)28-22-17(7-4-10-23-22)12-24-21(27)16-8-9-18-19(11-16)26-13-25-18/h3-11,13H,12H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: RKXUCRWNQRAJHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7572
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.864579
• LogD (pH = 7.4): 3.9607706
• Log P: 3.9622085
• Molar Refractivity: 108.036 cm^3
• Polarizability: 41.883503 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.2
• LOG S: -4.65
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5