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

• ChemBase编号: 520697
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(nc(c[nH]1)C)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C18H18N4O2/c1-12-6-3-4-8-15(12)24-18-14(7-5-9-19-18)11-21-17(23)16-20-10-13(2)22-16/h3-10H,11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: QBJCKXKHWKVYEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-imidazole-2-carboxamide
• IUPAC传统名: 4-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-imidazole-2-carboxamide
• 别名: 4-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.275829
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5510213
• LogD (pH = 7.4): 2.5528927
• Log P: 2.552974
• 摩尔折射率: 91.1078 cm^3
• 极化性: 34.38426 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.46
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5