N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

• ChemBase ID: 691621
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(C(=O)NCc2c(Oc3c(OC)cccc3)nccc2)c(nc[nH]1)C
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C18H18N4O3/c1-12-16(22-11-21-12)17(23)20-10-13-6-5-9-19-18(13)25-15-8-4-3-7-14(15)24-2/h3-9,11H,10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: PGYVJJWVMKWAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-5-methyl-3H-imidazole-4-carboxamide
• Synonyms: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.957755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2890964
• LogD (pH = 7.4): 1.4221655
• Log P: 1.4243376
• Molar Refractivity: 92.9301 cm^3
• Polarizability: 35.148235 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.85
• LOG S: -2.39
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6